| 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 | 294 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2013-03 |
Detector _diffrn_detector.type | Cornell-SLAC Pixel Array Detector (CSPAD) |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.3 |
| Software | |
Data reduction _software.classification | CrystFEL |
Data scaling _software.classification | CrystFEL |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (phenix.refine: 1.8_1069) |
| 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} | 61.5 122.2 168.5 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.30000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 35.000 | 2.900 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.800 | 2.800 |
Rmerge _reflns.pdbx_Rmerge_I_obs | 0.095 | - |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 16052 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 5.90 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 100.0 |
Multiplicity _reflns.pdbx_redundancy | 1150.0 | - |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4NC3 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2013-10-23 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 34.7 - 2.800 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2266 / 0.2701 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB ENTRY 4IB4 |