Ensemble Description
| PDBx/mmCIF category | Legacy PDB format records | Description |
|---|---|---|
| _pdbx_nmr_ensemble | REMARK 210 | Describes the ensemble of deposited structures. |
Example:
| _pdbx_nmr_ensemble.entry_id | 8COO |
| _pdbx_nmr_ensemble.conformers_calculated_total_number | 40 |
| _pdbx_nmr_ensemble.conformers_submitted_total_number | 20 |
| _pdbx_nmr_ensemble.conformer_selection_criteria | 'structures with the lowest energy' |
| _pdbx_nmr_ensemble.representative_conformer | ? |
| _pdbx_nmr_ensemble.average_constraints_per_residue | ? |
| _pdbx_nmr_ensemble.average_constraint_violations_per_residue | ? |
| _pdbx_nmr_ensemble.maximum_distance_constraint_violation | ? |
| _pdbx_nmr_ensemble.average_distance_constraint_violation | ? |
| _pdbx_nmr_ensemble.maximum_upper_distance_constraint_violation | ? |
| _pdbx_nmr_ensemble.maximum_lower_distance_constraint_violation | ? |
| _pdbx_nmr_ensemble.distance_constraint_violation_method | ? |
| _pdbx_nmr_ensemble.maximum_torsion_angle_constraint_violation | ? |
| _pdbx_nmr_ensemble.average_torsion_angle_constraint_violation | ? |
| _pdbx_nmr_ensemble.torsion_angle_constraint_violation_method | ? |
| PDBx/mmCIF category | Legacy PDB format records | Description |
|---|---|---|
| _pdbx_nmr_representative | REMARK 210 | Describes selection of the representative structure. |
Example:
| _pdbx_nmr_representative.entry_id | 8COO |
| _pdbx_nmr_representative.conformer_id | 1 |
| _pdbx_nmr_representative.selection_criteria | 'lowest energy' |
Sample Preparation
| PDBx/mmCIF category | Legacy PDB format records | Description |
|---|---|---|
| _pdbx_nmr_sample_details | REMARK 210 | Complete description of each NMR sample, including the solvent system used. |
Example:
| _pdbx_nmr_sample_details.solution_id | 1 |
| _pdbx_nme_sample_details.contents | '300 uM [U-100% 13C; U-100% 15N] sample 1, 95% H2O/5% D2O' |
| _pdbx_nmr_sample_details.solvent_system | '95% H2O/5% D2O' |
| _pdbx_nmr_sample_details.label | 13C15N_sample |
| _pdbx_nmr_sample_details.type | solution |
| _pdbx_nmr_sample_details.details | ? |
| PDBx/mmCIF category | Legacy PDB format records | Description |
|---|---|---|
| _pdbx_nmr_exptl_sample | N/A | The chemical constituents of each NMR sample. Each sample is identified by a number and each component in the sample is identified by name. |
Example:
| _pdbx_nmr_exptl_sample.solution_id | 1 |
| _pdbx_nmr_exptl_sample.component | 'sample 1' |
| _pdbx_nmr_exptl_sample.concentration | 300 |
| _pdbx_nmr_exptl_sample.concentration_range | ? |
| _pdbx_nmr_exptl_sample.concentration_units | uM |
| _pdbx_nmr_exptl_sample.isotopic_labeling | '[U-100% 13C; U-100% 15N]' |
| PDBx/mmCIF category | Legacy PDB format records | Description |
|---|---|---|
| _pdbx_nmr_exptl_sample_conditions | REMARK 210 | The experimental conditions used for each sample. Each set of conditions is identified by a numerical code. |
Example:
| _pdbx_nmr_exptl_sample_conditions.conditions_id | 1 |
| _pdbx_nmr_exptl_sample_conditions.temperature | 310 |
| _pdbx_nmr_exptl_sample_conditions.pressure_units | atm |
| _pdbx_nmr_exptl_sample_conditions.pressure | ambient |
| _pdbx_nmr_exptl_sample_conditions.pH | 6.5 |
| _pdbx_nmr_exptl_sample_conditions.ionic_strength | 0.02 |
| _pdbx_nmr_exptl_sample_conditions.details | '0.3 mM [U-100% 13C; U-100% 15N]' |
| _pdbx_nmr_exptl_sample_conditions.ionic_strength_err | ? |
| _pdbx_nmr_exptl_sample_conditions.ionic_strength_units | 'Not defined' |
| _pdbx_nmr_exptl_sample_conditions.label | 13C15N_sample |
| _pdbx_nmr_exptl_sample_conditions.pH_err | ? |
| _pdbx_nmr_exptl_sample_conditions.pH_units | pH |
| _pdbx_nmr_exptl_sample_conditions.pressure_err | ? |
| _pdbx_nmr_exptl_sample_conditions.temperature_err | ? |
| _pdbx_nmr_exptl_sample_conditions.temperature_units | K |
Data Collection
| PDBx/mmCIF category | Legacy PDB format records | Description |
|---|---|---|
| _pdbx_nmr_spectrometer | REMARK 210 | Details about each spectrometer used to collect data for this deposition. |
Example:
| loop_ | |||||
| _pdbx_nmr_spectrometer.spectrometer_id | |||||
| _pdbx_nmr_spectrometer.model | |||||
| _pdbx_nmr_spectrometer.type | |||||
| _pdbx_nmr_spectrometer.manufacturer | |||||
| _pdbx_nmr_spectrometer.field_strength | |||||
| _pdbx_nmr_spectrometer.details | |||||
| 1 | 'AVANCE III' | ? | Bruker | 600 | ? |
| 2 | 'AVANCE III' | ? | Bruker | 850 | ? |
| PDBx/mmCIF category | Legacy PDB format records | Description |
|---|---|---|
| _pdbx_nmr_exptl | REMARK 210 | Information on the experiments that were used to generate constraint data. |
Example:
| loop_ | |||||
| _pdbx_nmr_exptl.experiment_id | |||||
| _pdbx_nmr_exptl.conditions_id | |||||
| _pdbx_nmr_exptl.solution_id | |||||
| _pdbx_nmr_exptl.type | |||||
| _pdbx_nmr_exptl.spectrometer_id | |||||
| _pdbx_nmr_exptl.sample_state | |||||
| 1 | 1 | 1 | '2D 1H-15N HSQC' | 1 | isotropic |
| 2 | 1 | 1 | '2D 1H-13C HSQC' | 1 | isotropic |
| 3 | 1 | 1 | '3D 1H-13C NOESY aliphatic' | 1 | isotropic |
| 4 | 1 | 1 | '3D 1H-15N NOESY' | 1 | isotropic |
| 5 | 1 | 1 | '2D 1H-1H NOESY' | 2 | isotropic |
| 6 | 1 | 1 | '2D 1H-1H NOESY' | 3 | isotropic |
Refinement
| PDBx/mmCIF category | Legacy PDB format records | Description |
|---|---|---|
| _pdbx_nmr_refine | REMARK 210 | Method and details of the refinement of the deposited structure. |
Example:
| _pdbx_nmr_refine.entry_id | 8COO |
| _pdbx_nmr_refine.method | 'torsion angle dynamics' |
| _pdbx_nmr_refine.details | ? |
| _pdbx_nmr_refine.software_ordinal | 1 |
Software
| PDBx/mmCIF category | Legacy PDB format records | Description |
|---|---|---|
| _pdbx_nmr_software |
|
Description of the software that was used for data collection, data processing, data analysis, structure calculations and refinement. |
Example:
| loop_ | ||||
| _pdbx_nmr_software.ordinal | ||||
| _pdbx_nmr_software.classification | ||||
| _pdbx_nmr_software.name | ||||
| _pdbx_nmr_software.version | ||||
| _pdbx_nmr_software.authors | ||||
| 1 | refinement | ARIA | ? | |
| ;Linge, O'Donoghue and Nilges | ||||
| ; | ||||
| 2 | 'structure calculation' | ARIA | ? | |
| ;Linge, O'Donoghue and Nilges | ||||
| ; | ||||
| 3 | 'chemical shift assignment' | XEASY | ? | 'Bartels et al.' |
| 4 | 'peak picking' | XEASY | ? | 'Bartels et al.' |