| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | ROTATING ANODE |
Source details _diffrn_source.type | SIEMENS |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | AREA DETECTOR |
Collection date _diffrn_detector.pdbx_collection_date | 1998-09-09 |
Detector _diffrn_detector.type | XENTRONICS |
| Software | |
Data reduction #1 _software.classification | XFIT |
Data reduction #2 _software.classification | X-GEN |
Data scaling _software.classification | X-GEN |
Refinement _software.classification | SHELXL-97 |
| 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} | 105.48 74.32 44.31 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 | 7.700 | 2.040 |
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 | 0.066 | 0.199 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 23101 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 12.40 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 84.0 | 43.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.7 | 2.1 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 1DJ1 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 1999-11-30 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 10.0 - 1.930 Å |