| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | SRS BEAMLINE PX9.6 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SRS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | PX9.6 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 1996-03-15 |
Detector _diffrn_detector.type | MARRESEARCH |
| Software | |
Data reduction _software.classification | MOSFLM |
Data scaling _software.classification | CCP4 |
Phasing _software.classification | CCP4 (IMPLEMENTATION OF PROLSQ) |
Model building _software.classification | CCP4 (IMPLEMENTATION OF PROLSQ) |
Refinement _software.classification | PROLSQ |
| 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} | 134.46 166.07 79.41 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.87000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 20.000 | 2.050 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.000 | 2.000 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.057 | 0.220 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 100550 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 8.70 | 3.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 83.7 | 72.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.6 | 2.0 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 1SPU |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 1996-11-13 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 20.0 - 2.000 Å |
Rwork _refine.ls_R_factor_R_work | 0.2060 WARNING: no Rfree given (but Rwork)!? |
Structure solution method _refine.pdbx_method_to_determine_struct | LEAST SQUARES REFINEMENT |
Starting model _refine.pdbx_starting_model | PDB ENTRY 1OAC |