| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Source type _diffrn_source.source | ROTATING ANODE |
Source details _diffrn_source.type | RIGAKU RUH2R |
Temperature [K] _diffrn.ambient_temp | 298 |
Detector technology _diffrn_detector.detector | AREA DETECTOR |
Collection date _diffrn_detector.pdbx_collection_date | 1990-09 |
Detector _diffrn_detector.type | XUONG-HAMLIN MULTIWIRE |
| Software | |
Data collection _software.classification | SOFTWARE (FROM HAMLIN MULTIWIRE AREA DETECTOR) |
Data reduction #1 _software.classification | SAME (AS ABOVE) |
Data reduction #2 _software.classification | HAMLIN |
Data scaling _software.classification | HAMLIN |
Phasing _software.classification | X-PLOR (3.1) |
Model building _software.classification | X-PLOR (3.1) |
Refinement _software.classification | X-PLOR (3.1) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 43.25 50.65 54.60 90.00 107.79 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54180 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 20.000 | 2.060 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.920 | 1.920 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.048 | 0.193 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 16127 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 11.70 | 2.50 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 92.5 | 60.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.5 | 1.6 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 1NWO |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 1997-09-06 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 8.0 - 1.920 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1690 / 0.2570 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | AZURIN FROM ALCALIGENES DENITRIFICANS (PDB ENTRY 2AZA) |