| 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 | APS BEAMLINE 24-ID-E |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 24-ID-E |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-03-27 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97918 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.5.32) |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.19.2_4158) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 124.827 126.314 140.248 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97918 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 140.250 | 140.250 | 2.240 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.200 | 12.070 | 2.200 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.249 | 0.079 | 1.383 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.268 | 0.086 | 1.502 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.095 | 0.033 | 0.570 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 902459 | 5017 | 32196 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 111523 | 787 | 4908 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 8.80 | 26.80 | 1.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.3 | 98.1 | 89.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 8.1 | 6.4 | 6.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.987 | 0.987 | 0.466 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7US3 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-04-22 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 88.8 - 2.200 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1817 / 0.2225 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6xbb |