| 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 | ESRF BEAMLINE ID23-2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID23-2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-04-01 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 X 2M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.88560 |
| Software | |
Data processing #1 _software.classification | autoPROC (1.0.5 20221121) |
Data processing #2 _software.classification | TRUNCATE (8.0.006) |
Data reduction _software.classification | XDS (Jan 10, 2022) |
Data scaling _software.classification | Aimless (0.7.9) |
Phasing _software.classification | PHASER |
Refinement _software.classification | BUSTER (2.10.4) |
| 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} | 53.123 85.562 139.395 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.88560 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 42.937 | 42.937 | 1.574 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.547 | 4.199 | 1.547 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.110 | 0.061 | 1.694 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.117 | 0.065 | 1.842 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.038 | 0.022 | 0.698 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 842329 | 43550 | 27119 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 92624 | 4993 | 4141 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 9.94 | 28.21 | 0.86 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.1 | 100.0 | 89.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 9.1 | 8.7 | 6.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.996 | 0.377 |
Anomalous completeness _reflns.pdbx_percent_possible_anomalous _reflns_shell.pdbx_percent_possible_anomalous | 99.0 | 100.0 | 88.5 |
Anomalous multiplicity _reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous | 4.8 | 4.9 | 3.4 |
CC(ano) _reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous | -0.363 | -0.464 | -0.005 |
|DANO|/σ(DANO) _reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous | 0.648 | 0.531 | 0.641 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8OGI |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-03-20 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 22.6 - 1.547 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1740 / 0.1854 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |