| 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-C |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 24-ID-C |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-10-09 |
Detector _diffrn_detector.type | DECTRIS EIGER2 X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97911 |
| Software | |
Data reduction _software.classification | XDS (20210322) |
Data scaling _software.classification | XSCALE (20210322) |
Phasing _software.classification | PHASER (2.8.3) |
Refinement _software.classification | PHENIX (1.16-3549) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 41 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 40.046 40.046 201.659 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97911 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 39.279 | 39.279 | 2.330 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.198 | 6.510 | 2.200 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.122 | 0.076 | 2.531 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.129 | 0.081 | 2.668 |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 3643 | 13941 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 9021 | 425 | 1383 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 9.55 | 23.67 | 1.03 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.8 | 98.4 | 97.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 9.6 | 8.6 | 10.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.994 | 0.996 | 0.509 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7U3K |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-02-27 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 39.3 - 2.198 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2544 / 0.3127 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6CCR |