| 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 | ESRF BEAMLINE ID29 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID29 |
Temperature [K] _diffrn.ambient_temp | 105 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2012-06-28 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97887 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.3.6) |
Phasing _software.classification | PHASER (2.5.7) |
Refinement _software.classification | BUSTER-TNT (2.10.2) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 200.03 69.65 97.49 90.00 105.75 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97887 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 46.010 | 46.010 | 2.910 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.840 | 12.700 | 2.840 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.089 | 0.042 | 0.699 |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.049 | 0.024 | 0.400 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 127445 | 1314 | 8757 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 30587 | 374 | 2238 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 10.30 | 32.20 | 1.80 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.4 | 96.9 | 99.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.2 | 3.5 | 3.9 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.998 | 0.812 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4WSE |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-10-27 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 46.0 - 2.840 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2269 / 0.2679 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4P37 |