| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | SSRL BEAMLINE BL1-5 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL1-5 |
Temperature [K] _diffrn.ambient_temp | 120 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 1997-12 |
Detector _diffrn_detector.type | ADSC QUANTUM |
| Software | |
Data reduction _software.classification | MOSFLM |
Data scaling #1 _software.classification | SCALA |
Data scaling #2 _software.classification | CCP4 (SCALA) |
Phasing #1 _software.classification | SOLVE |
Phasing #2 _software.classification | SHELXL-97 |
Model building _software.classification | SHELXL-97 |
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} | 71.18 79.38 93.81 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.03960 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 22.500 | 1.600 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.570 | 1.570 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.057 | 0.345 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 72263 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 9.60 | 2.05 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.6 | 90.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.1 | 2.8 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 1A8D |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 1998-03-23 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 22.5 - 1.570 Å |
R _refine.ls_R_factor_obs | 0.1785 WARNING: no Rwork given |
Rfree _refine.ls_R_factor_R_free | 0.2618 |
Structure solution method _refine.pdbx_method_to_determine_struct | COMBINED MIR (SIRAS) AND MAD INITIAL REFINEMENT WITH REFMAC AND X-PLOR. FINAL REFINEMENT WITH SHELXL. |