| 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 | 293 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 1996-05-10 |
Detector _diffrn_detector.type | RIGAKU RAXIS IIC |
| Software | |
Data collection _software.classification | CONTROL |
Data reduction #1 _software.classification | PROCESS |
Data reduction #2 _software.classification | CONTROL |
Data scaling _software.classification | PROCESS |
Phasing _software.classification | X-PLOR |
Model building _software.classification | X-PLOR |
Refinement _software.classification | X-PLOR |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 59.68 96.98 59.72 91.07 103.50 75.08 |
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 | 93.620 | 2.500 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.380 | 2.380 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.097 | 0.272 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 40737 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 9.35 | 2.41 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 81.4 | 46.9 |
Multiplicity _reflns.pdbx_redundancy | 2.2 | - |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 1AO6 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 1997-07-18 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 50.0 - 2.500 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2180 / 0.2820 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | A PARTIAL MODEL FROM MIR EXPERIMENT WITH THE KNOWN TETRAGONAL CRYSTAL FORM |