| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | APS BEAMLINE 21-ID-D |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 21-ID-D |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2013-08-17 |
Detector _diffrn_detector.type | MAR scanner 300 mm plate |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.7686 |
| Software | |
Data collection _software.classification | MD2 (diffractometer software from EMBL (with LS-CAT developed extensions) |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE |
Phasing _software.classification | Single (wavelength anomalous dispersion) |
Model building _software.classification | Single (wavelength anomalous dispersion) |
Refinement _software.classification | SHELXL-97 |
| 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} | 22.36 34.33 43.30 110.03 94.24 95.83 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.76860 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 28.000 | 1.400 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.200 | 1.200 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.076 | 0.296 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 35934 | 13205 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 14.66 | 6.21 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.8 | 94.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.7 | 7.8 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4O41 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2013-12-18 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 28.0 - 1.200 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1470 / 0.2120 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |