| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Source type _diffrn_source.source | ROTATING ANODE |
Source details _diffrn_source.type | ENRAF-NONIUS FR571 |
Temperature [K] _diffrn.ambient_temp | 285 |
Detector technology _diffrn_detector.detector | AREA DETECTOR |
Collection date _diffrn_detector.pdbx_collection_date | 1996-01 |
Detector _diffrn_detector.type | ENRAF-NONIUS |
| Software | |
Data collection _software.classification | MADNES |
Data reduction #1 _software.classification | MERGEF |
Data reduction #2 _software.classification | MADNES |
Data scaling _software.classification | MERGEF |
Phasing #1 _software.classification | SHELXL-93 |
Phasing #2 _software.classification | X-PLOR |
Model building #1 _software.classification | SHELXL-93 |
Model building #2 _software.classification | X-PLOR |
Refinement #1 _software.classification | SHELXL-93 |
Refinement #2 _software.classification | X-PLOR |
| 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} | 38.15 33.32 46.24 90.00 110.14 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 | 22.300 | 1.140 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.120 | 1.120 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.043 | 0.227 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 36320 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 5.30 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 86.1 | 53.3 |
Multiplicity _reflns.pdbx_redundancy | 3.1 | - |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 1JSE |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 1998-01-05 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 22.3 - 1.120 Å |
R _refine.ls_R_factor_obs | 0.1030 WARNING: no Rwork given |
Rfree _refine.ls_R_factor_R_free | 0.1400 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB ENTRY 1LZ3 |