| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | FREE ELECTRON LASER |
Source details _diffrn_source.type | SLAC LCLS BEAMLINE CXI |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SLAC LCLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | CXI |
Temperature [K] _diffrn.ambient_temp | 298 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2013-03-11 |
Detector _diffrn_detector.type | Cornell-SLAC Pixel Array Detector (CSPAD) |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.454 |
| Software | |
Data reduction _software.classification | cctbx.xfel |
Refinement #1 _software.classification | BUSTER-TNT (Gerard Bricogne; buster-develop@GlobalPhasing.com) |
Refinement #2 _software.classification | BUSTER (2.10.0) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 2 2 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 116.875 134.811 105.154 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.45400 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 56.748 | 2.880 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.800 | 2.800 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.122 | 0.753 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 19894 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 101.20 | 1.80 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.6 | 55.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 717.8 | 1.5 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4QX0 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-07-17 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 56.7 - 2.800 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1650 / 0.1918 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |