| 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 | ALBA BEAMLINE XALOC |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALBA |
Beamline _diffrn_source.pdbx_synchrotron_beamline | XALOC |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2015-11-16 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.979 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE |
Phasing _software.classification | SHELXDE |
Refinement _software.classification | REFMAC |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 31 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 86.106 86.106 182.167 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97900 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 47.086 | 47.086 | 3.020 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.850 | 8.430 | 2.850 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.214 | 0.037 | 2.668 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.225 | - | - |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all | 372748 | - | - |
Total number unique _reflns.number_obs | 35279 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 10.94 | 53.04 | 1.05 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.4 | 99.9 |
Multiplicity _reflns.pdbx_redundancy | 9.4 | - | - |
CC(1/2) _reflns.pdbx_CC_half | 0.997 | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5U4Z |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-12-06 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 20.0 - 2.850 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1975 / 0.2330 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |