Class: WorkflowRun

name: WorkflowRun
description: A computational processing workflow execution
from_schema: https://w3id.org/lambda-ber-schema/
is_a: NamedThing
attributes:
  workflow_code:
    name: workflow_code
    description: Human-friendly identifier for the computational workflow run (e.g.,
      'MOTION-CORR-RUN-001', 'RELION-REFINE-240815'). Used for tracking processing
      pipelines and computational provenance.
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    required: true
  workflow_type:
    name: workflow_type
    description: Type of processing workflow
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    range: WorkflowTypeEnum
    required: true
  processing_level:
    name: processing_level
    description: Processing level (0=raw, 1=corrected, 2=derived, 3=model)
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  software_name:
    name: software_name
    description: Software used for processing
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    required: true
  software_version:
    name: software_version
    description: Software version
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
  additional_software:
    name: additional_software
    description: Additional software used in pipeline
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
  processing_parameters:
    name: processing_parameters
    description: Parameters used in processing
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
  parameters_file_path:
    name: parameters_file_path
    description: Path to parameters file or text of key parameters
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
  indexer_module:
    name: indexer_module
    description: Indexing module used (e.g., MOSFLM, XDS)
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
  integrator_module:
    name: integrator_module
    description: Integration module used
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
  scaler_module:
    name: scaler_module
    description: Scaling module used (e.g., AIMLESS, SCALA)
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
  outlier_rejection_method:
    name: outlier_rejection_method
    description: Method for rejecting outlier reflections
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
  phasing_method:
    name: phasing_method
    description: Phasing method used for X-ray crystallography structure determination
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    range: PhasingMethodEnum
  search_model_pdb_id:
    name: search_model_pdb_id
    description: PDB ID of search model for molecular replacement
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
  tls_used:
    name: tls_used
    description: Whether TLS (Translation/Libration/Screw) refinement was used
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    range: boolean
  ncs_used:
    name: ncs_used
    description: Whether Non-Crystallographic Symmetry restraints were used
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    range: boolean
  restraints_other:
    name: restraints_other
    description: Other restraints applied during refinement
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
  ligands_cofactors:
    name: ligands_cofactors
    description: Ligands or cofactors modeled in the structure
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
  number_of_waters:
    name: number_of_waters
    description: Number of water molecules modeled
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  refinement_resolution_a:
    name: refinement_resolution_a
    description: Resolution cutoff used for refinement in Angstroms
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  deposited_to_pdb:
    name: deposited_to_pdb
    description: Whether structure was deposited to PDB
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    range: boolean
  pdb_id:
    name: pdb_id
    description: PDB accession code if deposited
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
  validation_report_path:
    name: validation_report_path
    description: Path to validation report
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
  space_group:
    name: space_group
    description: Crystallographic space group
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - nsls2:Space_Group
    - mmCIF:_symmetry.space_group_name_H-M
    - ispyb:AutoProcScaling.spaceGroup
    rank: 1000
    domain_of:
    - WorkflowRun
    - QualityMetrics
    range: string
  unit_cell_a:
    name: unit_cell_a
    description: Unit cell parameter a, typically specified in Angstroms (Å). Data
      providers may specify alternative units by including the unit in the QuantityValue.
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - nsls2:Unit_Cell_a
    - mmCIF:_cell.length_a
    rank: 1000
    domain_of:
    - WorkflowRun
    - QualityMetrics
    range: QuantityValue
    inlined: true
  unit_cell_b:
    name: unit_cell_b
    description: Unit cell parameter b, typically specified in Angstroms (Å). Data
      providers may specify alternative units by including the unit in the QuantityValue.
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - nsls2:Unit_Cell_b
    - mmCIF:_cell.length_b
    rank: 1000
    domain_of:
    - WorkflowRun
    - QualityMetrics
    range: QuantityValue
    inlined: true
  unit_cell_c:
    name: unit_cell_c
    description: Unit cell parameter c, typically specified in Angstroms (Å). Data
      providers may specify alternative units by including the unit in the QuantityValue.
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - nsls2:Unit_Cell_c
    - mmCIF:_cell.length_c
    rank: 1000
    domain_of:
    - WorkflowRun
    - QualityMetrics
    range: QuantityValue
    inlined: true
  unit_cell_alpha:
    name: unit_cell_alpha
    description: Unit cell angle alpha, typically specified in degrees. Data providers
      may specify alternative units by including the unit in the QuantityValue.
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - nsls2:Unit_Cell_alpha
    - mmCIF:_cell.angle_alpha
    rank: 1000
    domain_of:
    - WorkflowRun
    - QualityMetrics
    range: QuantityValue
    inlined: true
  unit_cell_beta:
    name: unit_cell_beta
    description: Unit cell angle beta, typically specified in degrees. Data providers
      may specify alternative units by including the unit in the QuantityValue.
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - nsls2:Unit_Cell_beta
    - mmCIF:_cell.angle_beta
    rank: 1000
    domain_of:
    - WorkflowRun
    - QualityMetrics
    range: QuantityValue
    inlined: true
  unit_cell_gamma:
    name: unit_cell_gamma
    description: Unit cell angle gamma, typically specified in degrees. Data providers
      may specify alternative units by including the unit in the QuantityValue.
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - nsls2:Unit_Cell_gamma
    - mmCIF:_cell.angle_gamma
    rank: 1000
    domain_of:
    - WorkflowRun
    - QualityMetrics
    range: QuantityValue
    inlined: true
  resolution_high:
    name: resolution_high
    description: High resolution limit, typically specified in Angstroms (Å). Data
      providers may specify alternative units by including the unit in the QuantityValue.
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - nsls2:Resolution_High_A
    - mmCIF:_reflns.d_resolution_high
    - ispyb:AutoProcScalingStatistics.resolutionLimitHigh
    rank: 1000
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  resolution_low:
    name: resolution_low
    description: Low resolution limit, typically specified in Angstroms (Å). Data
      providers may specify alternative units by including the unit in the QuantityValue.
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - nsls2:Resolution_Low_A
    - mmCIF:_reflns.d_resolution_low
    - ispyb:AutoProcScalingStatistics.resolutionLimitLow
    rank: 1000
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  rmerge:
    name: rmerge
    description: Rmerge - merge R-factor
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  rpim:
    name: rpim
    description: Rpim - precision-indicating merging R-factor
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  cc_half:
    name: cc_half
    description: Half-set correlation coefficient CC(1/2)
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    - QualityMetrics
    range: QuantityValue
    inlined: true
  completeness_percent:
    name: completeness_percent
    description: Data completeness as a percentage (0-100). Data providers may specify
      as a decimal fraction or percentage by including the unit in the QuantityValue.
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - nsls2:Completeness
    - mmCIF:_reflns.percent_possible_obs
    - ispyb:AutoProcScalingStatistics.completeness
    rank: 1000
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  i_over_sigma:
    name: i_over_sigma
    description: Mean I/sigma(I) - signal to noise ratio
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  wilson_b_factor:
    name: wilson_b_factor
    description: Wilson B-factor, typically specified in Angstroms squared (Ų). Data
      providers may specify alternative units by including the unit in the QuantityValue.
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - nsls2:Wilson_B
    - mmCIF:_reflns.B_iso_Wilson_estimate
    rank: 1000
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  multiplicity:
    name: multiplicity
    description: Data multiplicity (redundancy)
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    - QualityMetrics
    range: QuantityValue
    inlined: true
  anomalous_completeness:
    name: anomalous_completeness
    description: Completeness of anomalous data as a percentage (0-100). Data providers
      may specify as a decimal fraction or percentage by including the unit in the
      QuantityValue.
    comments:
    - Completeness of Bijvoet pairs
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - ispyb:AutoProcScalingStatistics.anomalousCompleteness
    rank: 1000
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  anomalous_multiplicity:
    name: anomalous_multiplicity
    description: Multiplicity of anomalous data
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  cc_anomalous:
    name: cc_anomalous
    description: Anomalous correlation coefficient
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  r_anomalous:
    name: r_anomalous
    description: Anomalous R-factor
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  sig_anomalous:
    name: sig_anomalous
    description: Mean anomalous difference signal
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  n_total_observations:
    name: n_total_observations
    description: Total number of observations (before merging)
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  n_total_unique:
    name: n_total_unique
    description: Total number of unique reflections
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  ispyb_auto_proc_program_id:
    name: ispyb_auto_proc_program_id
    description: ISPyB AutoProcProgram.autoProcProgramId
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  ispyb_auto_proc_scaling_id:
    name: ispyb_auto_proc_scaling_id
    description: ISPyB AutoProcScaling.autoProcScalingId
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  rwork:
    name: rwork
    description: Refinement R-factor (working set)
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  rfree:
    name: rfree
    description: R-free (test set)
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  rmsd_bonds:
    name: rmsd_bonds
    description: RMSD from ideal bond lengths, typically specified in Angstroms (Å).
      Data providers may specify alternative units by including the unit in the QuantityValue.
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - nsls2:RMSD_bonds
    - mmCIF:_refine.ls_d_res_high
    rank: 1000
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  rmsd_angles:
    name: rmsd_angles
    description: RMSD from ideal bond angles, typically specified in degrees. Data
      providers may specify alternative units by including the unit in the QuantityValue.
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - nsls2:RMSD_angles
    - mmCIF:_refine.ls_d_res_low
    rank: 1000
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  ramachandran_favored:
    name: ramachandran_favored
    description: Percentage of residues in favored Ramachandran regions (0-100). Data
      providers may specify as a decimal fraction or percentage by including the unit
      in the QuantityValue.
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - nsls2:Ramachandran_Favored
    - mmCIF:_refine.pdbx_overall_ESU_R
    rank: 1000
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  ramachandran_outliers:
    name: ramachandran_outliers
    description: Percentage of Ramachandran outliers (0-100). Data providers may specify
      as a decimal fraction or percentage by including the unit in the QuantityValue.
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - nsls2:Ramachandran_Outliers
    - mmCIF:_refine.pdbx_overall_ESU_R_Free
    rank: 1000
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  clashscore:
    name: clashscore
    description: MolProbity clashscore
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    - QualityMetrics
    range: QuantityValue
    inlined: true
  processing_notes:
    name: processing_notes
    description: Additional notes about processing
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
  compute_resources:
    name: compute_resources
    description: Computational resources used
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    range: ComputeResources
  started_at:
    name: started_at
    description: Workflow start time
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    range: string
  completed_at:
    name: completed_at
    description: Workflow completion time
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    range: string
  motion_correction_params:
    name: motion_correction_params
    description: Motion correction specific parameters
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    range: MotionCorrectionParameters
  ctf_estimation_params:
    name: ctf_estimation_params
    description: CTF estimation specific parameters
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    range: CTFEstimationParameters
  particle_picking_params:
    name: particle_picking_params
    description: Particle picking specific parameters
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    range: ParticlePickingParameters
  refinement_params:
    name: refinement_params
    description: 3D refinement specific parameters
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    range: RefinementParameters
  fsc_curve:
    name: fsc_curve
    description: Fourier Shell Correlation curve data
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    range: FSCCurve
  output_files:
    name: output_files
    description: Output files generated
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    domain_of:
    - WorkflowRun
    range: DataFile
    multivalued: true

name: WorkflowRun
description: A computational processing workflow execution
from_schema: https://w3id.org/lambda-ber-schema/
is_a: NamedThing
attributes:
  workflow_code:
    name: workflow_code
    description: Human-friendly identifier for the computational workflow run (e.g.,
      'MOTION-CORR-RUN-001', 'RELION-REFINE-240815'). Used for tracking processing
      pipelines and computational provenance.
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: workflow_code
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: string
    required: true
  workflow_type:
    name: workflow_type
    description: Type of processing workflow
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: workflow_type
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: WorkflowTypeEnum
    required: true
  processing_level:
    name: processing_level
    description: Processing level (0=raw, 1=corrected, 2=derived, 3=model)
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: processing_level
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  software_name:
    name: software_name
    description: Software used for processing
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: software_name
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: string
    required: true
  software_version:
    name: software_version
    description: Software version
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: software_version
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: string
  additional_software:
    name: additional_software
    description: Additional software used in pipeline
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: additional_software
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: string
  processing_parameters:
    name: processing_parameters
    description: Parameters used in processing
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: processing_parameters
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: string
  parameters_file_path:
    name: parameters_file_path
    description: Path to parameters file or text of key parameters
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: parameters_file_path
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: string
  indexer_module:
    name: indexer_module
    description: Indexing module used (e.g., MOSFLM, XDS)
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: indexer_module
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: string
  integrator_module:
    name: integrator_module
    description: Integration module used
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: integrator_module
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: string
  scaler_module:
    name: scaler_module
    description: Scaling module used (e.g., AIMLESS, SCALA)
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: scaler_module
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: string
  outlier_rejection_method:
    name: outlier_rejection_method
    description: Method for rejecting outlier reflections
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: outlier_rejection_method
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: string
  phasing_method:
    name: phasing_method
    description: Phasing method used for X-ray crystallography structure determination
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: phasing_method
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: PhasingMethodEnum
  search_model_pdb_id:
    name: search_model_pdb_id
    description: PDB ID of search model for molecular replacement
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: search_model_pdb_id
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: string
  tls_used:
    name: tls_used
    description: Whether TLS (Translation/Libration/Screw) refinement was used
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: tls_used
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: boolean
  ncs_used:
    name: ncs_used
    description: Whether Non-Crystallographic Symmetry restraints were used
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: ncs_used
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: boolean
  restraints_other:
    name: restraints_other
    description: Other restraints applied during refinement
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: restraints_other
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: string
  ligands_cofactors:
    name: ligands_cofactors
    description: Ligands or cofactors modeled in the structure
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: ligands_cofactors
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: string
  number_of_waters:
    name: number_of_waters
    description: Number of water molecules modeled
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: number_of_waters
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  refinement_resolution_a:
    name: refinement_resolution_a
    description: Resolution cutoff used for refinement in Angstroms
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: refinement_resolution_a
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  deposited_to_pdb:
    name: deposited_to_pdb
    description: Whether structure was deposited to PDB
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: deposited_to_pdb
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: boolean
  pdb_id:
    name: pdb_id
    description: PDB accession code if deposited
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: pdb_id
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: string
  validation_report_path:
    name: validation_report_path
    description: Path to validation report
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: validation_report_path
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: string
  space_group:
    name: space_group
    description: Crystallographic space group
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - nsls2:Space_Group
    - mmCIF:_symmetry.space_group_name_H-M
    - ispyb:AutoProcScaling.spaceGroup
    rank: 1000
    alias: space_group
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    - QualityMetrics
    range: string
  unit_cell_a:
    name: unit_cell_a
    description: Unit cell parameter a, typically specified in Angstroms (Å). Data
      providers may specify alternative units by including the unit in the QuantityValue.
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - nsls2:Unit_Cell_a
    - mmCIF:_cell.length_a
    rank: 1000
    alias: unit_cell_a
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    - QualityMetrics
    range: QuantityValue
    inlined: true
  unit_cell_b:
    name: unit_cell_b
    description: Unit cell parameter b, typically specified in Angstroms (Å). Data
      providers may specify alternative units by including the unit in the QuantityValue.
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - nsls2:Unit_Cell_b
    - mmCIF:_cell.length_b
    rank: 1000
    alias: unit_cell_b
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    - QualityMetrics
    range: QuantityValue
    inlined: true
  unit_cell_c:
    name: unit_cell_c
    description: Unit cell parameter c, typically specified in Angstroms (Å). Data
      providers may specify alternative units by including the unit in the QuantityValue.
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - nsls2:Unit_Cell_c
    - mmCIF:_cell.length_c
    rank: 1000
    alias: unit_cell_c
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    - QualityMetrics
    range: QuantityValue
    inlined: true
  unit_cell_alpha:
    name: unit_cell_alpha
    description: Unit cell angle alpha, typically specified in degrees. Data providers
      may specify alternative units by including the unit in the QuantityValue.
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - nsls2:Unit_Cell_alpha
    - mmCIF:_cell.angle_alpha
    rank: 1000
    alias: unit_cell_alpha
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    - QualityMetrics
    range: QuantityValue
    inlined: true
  unit_cell_beta:
    name: unit_cell_beta
    description: Unit cell angle beta, typically specified in degrees. Data providers
      may specify alternative units by including the unit in the QuantityValue.
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - nsls2:Unit_Cell_beta
    - mmCIF:_cell.angle_beta
    rank: 1000
    alias: unit_cell_beta
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    - QualityMetrics
    range: QuantityValue
    inlined: true
  unit_cell_gamma:
    name: unit_cell_gamma
    description: Unit cell angle gamma, typically specified in degrees. Data providers
      may specify alternative units by including the unit in the QuantityValue.
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - nsls2:Unit_Cell_gamma
    - mmCIF:_cell.angle_gamma
    rank: 1000
    alias: unit_cell_gamma
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    - QualityMetrics
    range: QuantityValue
    inlined: true
  resolution_high:
    name: resolution_high
    description: High resolution limit, typically specified in Angstroms (Å). Data
      providers may specify alternative units by including the unit in the QuantityValue.
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - nsls2:Resolution_High_A
    - mmCIF:_reflns.d_resolution_high
    - ispyb:AutoProcScalingStatistics.resolutionLimitHigh
    rank: 1000
    alias: resolution_high
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  resolution_low:
    name: resolution_low
    description: Low resolution limit, typically specified in Angstroms (Å). Data
      providers may specify alternative units by including the unit in the QuantityValue.
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - nsls2:Resolution_Low_A
    - mmCIF:_reflns.d_resolution_low
    - ispyb:AutoProcScalingStatistics.resolutionLimitLow
    rank: 1000
    alias: resolution_low
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  rmerge:
    name: rmerge
    description: Rmerge - merge R-factor
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: rmerge
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  rpim:
    name: rpim
    description: Rpim - precision-indicating merging R-factor
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: rpim
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  cc_half:
    name: cc_half
    description: Half-set correlation coefficient CC(1/2)
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: cc_half
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    - QualityMetrics
    range: QuantityValue
    inlined: true
  completeness_percent:
    name: completeness_percent
    description: Data completeness as a percentage (0-100). Data providers may specify
      as a decimal fraction or percentage by including the unit in the QuantityValue.
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - nsls2:Completeness
    - mmCIF:_reflns.percent_possible_obs
    - ispyb:AutoProcScalingStatistics.completeness
    rank: 1000
    alias: completeness_percent
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  i_over_sigma:
    name: i_over_sigma
    description: Mean I/sigma(I) - signal to noise ratio
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: i_over_sigma
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  wilson_b_factor:
    name: wilson_b_factor
    description: Wilson B-factor, typically specified in Angstroms squared (Ų). Data
      providers may specify alternative units by including the unit in the QuantityValue.
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - nsls2:Wilson_B
    - mmCIF:_reflns.B_iso_Wilson_estimate
    rank: 1000
    alias: wilson_b_factor
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  multiplicity:
    name: multiplicity
    description: Data multiplicity (redundancy)
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: multiplicity
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    - QualityMetrics
    range: QuantityValue
    inlined: true
  anomalous_completeness:
    name: anomalous_completeness
    description: Completeness of anomalous data as a percentage (0-100). Data providers
      may specify as a decimal fraction or percentage by including the unit in the
      QuantityValue.
    comments:
    - Completeness of Bijvoet pairs
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - ispyb:AutoProcScalingStatistics.anomalousCompleteness
    rank: 1000
    alias: anomalous_completeness
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  anomalous_multiplicity:
    name: anomalous_multiplicity
    description: Multiplicity of anomalous data
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: anomalous_multiplicity
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  cc_anomalous:
    name: cc_anomalous
    description: Anomalous correlation coefficient
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: cc_anomalous
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  r_anomalous:
    name: r_anomalous
    description: Anomalous R-factor
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: r_anomalous
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  sig_anomalous:
    name: sig_anomalous
    description: Mean anomalous difference signal
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: sig_anomalous
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  n_total_observations:
    name: n_total_observations
    description: Total number of observations (before merging)
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: n_total_observations
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  n_total_unique:
    name: n_total_unique
    description: Total number of unique reflections
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: n_total_unique
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  ispyb_auto_proc_program_id:
    name: ispyb_auto_proc_program_id
    description: ISPyB AutoProcProgram.autoProcProgramId
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: ispyb_auto_proc_program_id
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  ispyb_auto_proc_scaling_id:
    name: ispyb_auto_proc_scaling_id
    description: ISPyB AutoProcScaling.autoProcScalingId
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: ispyb_auto_proc_scaling_id
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  rwork:
    name: rwork
    description: Refinement R-factor (working set)
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: rwork
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  rfree:
    name: rfree
    description: R-free (test set)
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: rfree
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  rmsd_bonds:
    name: rmsd_bonds
    description: RMSD from ideal bond lengths, typically specified in Angstroms (Å).
      Data providers may specify alternative units by including the unit in the QuantityValue.
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - nsls2:RMSD_bonds
    - mmCIF:_refine.ls_d_res_high
    rank: 1000
    alias: rmsd_bonds
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  rmsd_angles:
    name: rmsd_angles
    description: RMSD from ideal bond angles, typically specified in degrees. Data
      providers may specify alternative units by including the unit in the QuantityValue.
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - nsls2:RMSD_angles
    - mmCIF:_refine.ls_d_res_low
    rank: 1000
    alias: rmsd_angles
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  ramachandran_favored:
    name: ramachandran_favored
    description: Percentage of residues in favored Ramachandran regions (0-100). Data
      providers may specify as a decimal fraction or percentage by including the unit
      in the QuantityValue.
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - nsls2:Ramachandran_Favored
    - mmCIF:_refine.pdbx_overall_ESU_R
    rank: 1000
    alias: ramachandran_favored
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  ramachandran_outliers:
    name: ramachandran_outliers
    description: Percentage of Ramachandran outliers (0-100). Data providers may specify
      as a decimal fraction or percentage by including the unit in the QuantityValue.
    from_schema: https://w3id.org/lambda-ber-schema/
    exact_mappings:
    - nsls2:Ramachandran_Outliers
    - mmCIF:_refine.pdbx_overall_ESU_R_Free
    rank: 1000
    alias: ramachandran_outliers
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: QuantityValue
    inlined: true
  clashscore:
    name: clashscore
    description: MolProbity clashscore
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: clashscore
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    - QualityMetrics
    range: QuantityValue
    inlined: true
  processing_notes:
    name: processing_notes
    description: Additional notes about processing
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: processing_notes
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: string
  compute_resources:
    name: compute_resources
    description: Computational resources used
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: compute_resources
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: ComputeResources
  started_at:
    name: started_at
    description: Workflow start time
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: started_at
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: string
  completed_at:
    name: completed_at
    description: Workflow completion time
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: completed_at
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: string
  motion_correction_params:
    name: motion_correction_params
    description: Motion correction specific parameters
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: motion_correction_params
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: MotionCorrectionParameters
  ctf_estimation_params:
    name: ctf_estimation_params
    description: CTF estimation specific parameters
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: ctf_estimation_params
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: CTFEstimationParameters
  particle_picking_params:
    name: particle_picking_params
    description: Particle picking specific parameters
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: particle_picking_params
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: ParticlePickingParameters
  refinement_params:
    name: refinement_params
    description: 3D refinement specific parameters
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: refinement_params
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: RefinementParameters
  fsc_curve:
    name: fsc_curve
    description: Fourier Shell Correlation curve data
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: fsc_curve
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: FSCCurve
  output_files:
    name: output_files
    description: Output files generated
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: output_files
    owner: WorkflowRun
    domain_of:
    - WorkflowRun
    range: DataFile
    multivalued: true
  id:
    name: id
    description: Globally unique identifier as an IRI or CURIE for machine processing
      and external references. Used for linking data across systems and semantic web
      integration.
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    identifier: true
    alias: id
    owner: WorkflowRun
    domain_of:
    - NamedThing
    - Attribute
    range: uriorcurie
    required: true
  title:
    name: title
    description: A human-readable name or title for this entity
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    slot_uri: dcterms:title
    alias: title
    owner: WorkflowRun
    domain_of:
    - NamedThing
    range: string
  description:
    name: description
    description: A detailed textual description of this entity
    from_schema: https://w3id.org/lambda-ber-schema/
    rank: 1000
    alias: description
    owner: WorkflowRun
    domain_of:
    - NamedThing
    - AttributeGroup
    range: string