| 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 | 2021-11-14 |
Detector _diffrn_detector.type | DECTRIS EIGER2 X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97911 |
| Software | |
Data reduction _software.classification | XDS (Wolfgang Kabsch) |
Data scaling _software.classification | XSCALE (Wolfgang Kabsch) |
Phasing _software.classification | PHASER (Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Model building _software.classification | Coot (0.8.2; Paul Emsley) |
Refinement _software.classification | PHENIX (1.8.2) |
| 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} | 209.93 451.24 622.35 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 | 125.000 | 125.000 | 2.620 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.550 | 11.400 | 2.550 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.167 | 0.070 | 2.281 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.183 | 0.076 | 2.485 |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs | 11553376 | 134126 | 876216 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 1882520 | 21658 | 139410 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 7.90 | 24.75 | 0.89 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.5 | 97.0 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.1 | 6.2 | 6.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.993 | 0.993 | 0.171 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7U2J |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-02-24 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 125.0 - 2.550 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2135 / 0.2562 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6XHW |