| 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 I24 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I24 |
Temperature [K] _diffrn.ambient_temp | 80 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2020-08-06 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9999 |
| Software | |
Data reduction _software.classification | autoPROC |
Data scaling _software.classification | autoPROC |
Phasing _software.classification | PHASER |
Model building _software.classification | Coot |
Refinement _software.classification | PHENIX (1.19_4092) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 88.784 78.849 112.139 90.000 109.392 90.000 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.99990 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 63.220 | 2.440 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.080 | 2.080 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.165 | 0.470 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.230 | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.160 | 0.370 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 35023 | 1752 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 3.10 | 1.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 84.9 | 59.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.0 | 2.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.981 | 0.701 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7NMJ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-02-23 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 63.2 - 2.080 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1870 / 0.2477 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 7bmm |