| 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 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2018-05-07 |
Detector _diffrn_detector.type | DECTRIS PILATUS 2M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.72001 |
| Software | |
Data reduction _software.classification | xia2 |
Data scaling _software.classification | Aimless (0.6.2) |
Phasing _software.classification | CRANK2 |
Refinement _software.classification | PHENIX (1.13_2998) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 90.52 291.50 87.20 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.72001 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 90.520 | 2.350 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.290 | 2.290 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.112 | 1.887 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.117 | 1.986 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.033 | 0.612 |
Total number of observations _reflns.pdbx_number_measured_all | 1317009 | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 104279 | 7485 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 17.00 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.5 | 98.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 12.6 | 10.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.475 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6QYC |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-03-08 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 87.2 - 2.290 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1826 / 0.2283 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |