| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Source type _diffrn_source.source | ROTATING ANODE |
Source details _diffrn_source.type | MACSCIENCE M18X |
Temperature [K] _diffrn.ambient_temp | 300 |
Detector technology _diffrn_detector.detector | AREA DETECTOR |
Collection date _diffrn_detector.pdbx_collection_date | 1996-09 |
Detector _diffrn_detector.type | SIEMENS |
| Software | |
Data reduction _software.classification | SAINT |
Data scaling _software.classification | SAINT |
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 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 45.810 53.137 72.966 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 | 55.000 | 1.720 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.650 | 1.650 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.064 | 0.190 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 20127 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 8.00 | 4.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 91.0 | 56.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.2 | 2.5 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 1AQB |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 1997-07-28 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 55.0 - 1.650 Å |
R _refine.ls_R_factor_obs | 0.1844 WARNING: no Rwork given |
Rfree _refine.ls_R_factor_R_free | 0.2372 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1HBP |