| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | ESRF BEAMLINE BM1A |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BM1A |
Temperature [K] _diffrn.ambient_temp | 295 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 1996-08 |
Detector _diffrn_detector.type | MARRESEARCH |
| Software | |
Data reduction #1 _software.classification | DENZO |
Data reduction #2 _software.classification | Agrovata |
Data reduction #3 _software.classification | CCP4 |
Data reduction #4 _software.classification | XDS |
Data scaling #1 _software.classification | XDS |
Data scaling #2 _software.classification | SCALA |
Data scaling #3 _software.classification | CCP4 (AGROVATA |
Phasing _software.classification | AMoRE |
Refinement _software.classification | X-PLOR (3.8) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 65.907 83.107 154.787 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.87300 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 28.000 | 1.790 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.700 | 1.700 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.123 | 0.258 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 76357 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 3.60 | 2.90 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 81.2 | 52.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.9 | 2.0 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 1A0J |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 1997-12-01 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 8.0 - 1.700 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1730 / 0.2150 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB ENTRY 3PTB BOVINE TRYPSIN, WITH CORRECT AMINO ACID SEQUENCE SUPERIMPOSED ONTO ANIONIC SALMON TRYPSIN 2TBS. |