| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Source type _diffrn_source.source | ROTATING ANODE |
Source details _diffrn_source.type | ENRAF-NONIUS FR591 |
Temperature [K] _diffrn.ambient_temp | 295 |
Detector technology _diffrn_detector.detector | AREA DETECTOR |
Collection date _diffrn_detector.pdbx_collection_date | 1997-12 |
Detector _diffrn_detector.type | SIEMENS HI-STAR |
| Software | |
Data reduction _software.classification | SAINT |
Data scaling #1 _software.classification | CCP4 (AGROVATA |
Data scaling #2 _software.classification | TRUNCATE |
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 | C 2 2 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 79.68 85.64 108.85 90.0 90.0 90.0 |
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 | 12.800 | 1.970 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.900 | 1.900 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.042 | 0.042 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 26323 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 17.00 | 5.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 89.2 | 72.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.1 | 2.3 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 1AR4 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 1997-08-09 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 9.0 - 1.900 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1560 / 0.2050 |
Structure solution method _refine.pdbx_method_to_determine_struct | ISOMORPHOUS WITH FE-SOD OF P.SHERMANII |
Starting model _refine.pdbx_starting_model | FE-SOD OF P.SHERMANII |