| 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 | PHOTON FACTORY BEAMLINE BL-1A |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Photon Factory |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL-1A |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2012-06-14 |
Detector _diffrn_detector.type | DECTRIS PILATUS 2M-F |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.1 |
| Software | |
Data collection _software.classification | SERGUI |
Data reduction _software.classification | XDS |
Data scaling #1 _software.classification | XSCALE (Wolfgang Kabsch) |
Data scaling #2 _software.classification | XDS |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.7.2_869; Paul D. Adams; PDAdams@lbl.gov) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 65 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 106.880 106.880 495.253 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.10000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 47.300 | 2.970 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.800 | 2.800 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value | 0.109 | 0.623 |
Rmeas _reflns_shell.pdbx_Rrim_I_all | - | 0.706 |
| Rpim | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 38762 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 74017 | 6424 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 9.28 | 1.48 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.0 | 94.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.1 | 3.2 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3WKR |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2013-10-30 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 47.3 - 2.803 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2244 / 0.2425 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |