| 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 | 293 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2014-11-28 |
Detector _diffrn_detector.type | CS-PAD CXI-1 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.7493 |
| Software | |
Data reduction _software.classification | cctbx.xfel |
Data scaling _software.classification | cctbx.prime |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (dev_2411) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 117.731 223.815 330.818 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.74930 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 43.124 | 43.124 | 3.052 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.000 | 8.143 | 3.000 |
| Rmerge | - | - | - |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs | 170444 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 10.51 | 45.59 | 2.26 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.3 | 99.1 | 88.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 8.5 | 30.1 | 2.9 |
CC(1/2) _reflns.pdbx_CC_half | 0.532 | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5KAF |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-06-01 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 43.1 - 3.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2637 / 0.3030 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PSII monomer composed of 4UB6 monomer and additional chain from 4PJ0 |