| 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 | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Australian Synchrotron |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MX2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2020-08-05 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.987 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless |
Phasing _software.classification | PHASER |
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} | 54.334 72.056 107.671 90.00 101.28 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.98700 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 44.220 | 44.220 | 2.150 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.090 | 9.110 | 2.090 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.110 | 0.041 | 1.050 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.119 | 0.045 | 1.151 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.046 | 0.017 | 0.462 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 321778 | 4071 | 21428 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 48373 | 614 | 3680 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 11.00 | 30.20 | 2.20 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 99.4 | 98.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.7 | 6.6 | 5.8 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.998 | 0.661 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7N5P |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-06-06 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 44.2 - 2.090 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1902 / 0.2358 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3PQY |