| 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 | SOLEIL BEAMLINE PROXIMA 2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SOLEIL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | PROXIMA 2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-03-26 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.89260 |
| Software | |
Data processing _software.classification | AutoProcess (1.0.5 (20200520)) |
Data reduction _software.classification | XDS (VERSION Feb 5, 2021 BUILT=20210323) |
Data scaling #1 _software.classification | Aimless (Version 0.7.4) |
Data scaling #2 _software.classification | STARANISO (Version 2.3.36 (11-May-2020)) |
Phasing _software.classification | PHASER (2.8.3) |
Refinement _software.classification | BUSTER (2.10.3 (20-MAY-2020)) |
| 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} | 75.500 132.169 96.027 90.0 110.8 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.89260 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 48.240 | 2.701 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.501 | 2.501 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.154 | 4.021 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.157 | 4.087 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.029 | 0.734 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 45059 | 2239 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 16.20 | 1.00 |
Completeness [%] _reflns.percent_possible_obs | 93.7 | - |
Multiplicity _reflns.pdbx_redundancy | 28.6 | - |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 1.000 | 0.575 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8BO1 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-11-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.2 - 2.501 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1906 / 0.2313 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2PAV |