| 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 | DIAMOND BEAMLINE I04-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2011-09-25 |
Detector _diffrn_detector.type | DECTRIS PILATUS 2M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.920 |
| Software | |
Data collection _software.classification | GDA |
Data reduction _software.classification | XDS (0.3.8) |
Data scaling _software.classification | Aimless |
Refinement _software.classification | PHENIX (phenix.refine: 1.9_1692) |
| 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} | 53.110 63.150 78.386 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.92000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 43.970 | 43.970 | 2.110 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.050 | 8.940 | 2.050 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.068 | 0.018 | 0.977 |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.036 | 0.010 | 0.524 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 36867 | 495 | 2836 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 8521 | 129 | 657 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 19.50 | 72.00 | 2.50 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.5 | 99.2 | 99.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.3 | 3.8 | 4.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.646 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4WCH |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-09-04 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 44.0 - 2.050 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2068 / 0.2339 |