| 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 | DIAMOND BEAMLINE I04-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2016-04-10 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.92819 |
| Software | |
Data reduction #1 _software.classification | xia2 (2.7.17) |
Data reduction #2 _software.classification | autoPROC |
Data scaling _software.classification | Aimless (0.5.27) |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0158) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 93.478 80.843 61.964 90.00 119.66 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.92819 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 57.300 | 57.300 | 1.620 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.540 | 4.870 | 1.540 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.057 | 0.032 | 0.660 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.067 | 0.037 | 0.764 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.034 | 0.019 | 0.380 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs | 57504 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 12.70 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.6 | 93.6 | 97.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.8 | 3.6 | 3.9 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.997 | 0.778 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5NQ2 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-04-19 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 57.3 - 1.540 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1914 / 0.2514 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PHASER |