| 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 ID23-2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID23-2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2014-01-21 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.938 |
| Software | |
Data collection _software.classification | MxCuBE |
Data reduction _software.classification | XDS |
Data scaling #1 _software.classification | SCALA |
Data scaling #2 _software.classification | TRUNCATE |
Phasing _software.classification | SHELX |
Model building _software.classification | SHELX |
Refinement _software.classification | SHELXL-97 |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 2 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 78.577 95.155 104.823 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.93800 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 47.000 | 10.000 | 1.280 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.158 | 1.280 | 1.158 |
Rmerge _reflns_shell.Rmerge_I_obs | - | 0.055 | 0.272 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 65154 | 97842 | 12011 |
<I/σ(I)> _reflns_shell.meanI_over_sigI_obs | - | 64.40 | 2.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 80.8 | 97.2 | 34.2 |
Multiplicity _reflns_shell.pdbx_redundancy | - | 2.5 | 2.5 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4PR8 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-03-05 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 11.0 - 1.160 Å |
R _refine.ls_R_factor_obs | 0.1840 |
Rwork _refine.ls_R_factor_R_work | 0.1840 WARNING: no Rfree given? |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | 4FSK |