| 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 | 2011-12-06 |
Detector _diffrn_detector.type | Cornell-SLAC Pixel Array Detector (CSPAD) |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.2967, 1.7547 |
| Software | |
Data reduction _software.classification | cctbx.xfel |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (phenix.refine: dev_1265) |
| 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} | 131.976 227.568 306.994 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.296701.75470 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 83.000 | 82.978 | 6.136 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 5.900 | 12.261 | 5.900 |
| Rmerge | - | - | - |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs | 24671 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 22.10 | - | 4.20 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.5 | 100.0 | 88.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 22.9 | - | 4.0 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4IXR |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2013-01-27 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 83.0 - 5.900 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2846 / 0.3132 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB ENTRY 3BZ1 |