| 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 | NSLS-II BEAMLINE 17-ID-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS-II |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 17-ID-1 |
Temperature [K] _diffrn.ambient_temp | 93.15 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-11-17 |
Detector _diffrn_detector.type | DECTRIS EIGER X 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.92009 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | SCALEPACK |
Phasing _software.classification | PHASER (2.8.3) |
Refinement _software.classification | PHENIX (1.17.1-3660) |
| 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} | 74.793 118.830 64.046 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.92009 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 2.090 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.050 | 5.560 | 2.050 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.092 | 0.045 | 0.371 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.098 | 0.048 | 0.399 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.034 | 0.016 | 0.144 |
Total number of observations _reflns.pdbx_number_measured_all | 293709 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 36695 | 2017 | 1810 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 9.50 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.8 | 99.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 8.0 | 9.1 | 7.4 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.999 | 0.924 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6WXQ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-05-11 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 37.6 - 2.050 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1600 / 0.2052 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB entry 2WTE |