| 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 MASSIF-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MASSIF-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-02-22 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 2M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9655 |
| Software | |
Data reduction _software.classification | XDS (Wolfgang Kabsch; Wolfgang.Kabsch@mpimf-heidelberg.mpg.de) |
Data scaling _software.classification | Aimless (0.7.7; 23/04/21; Phil Evans) |
Phasing _software.classification | PHASER (2.8.3; Sat Aug 21 20:52:02 2021 (git 7539, 219b54030... ); Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement _software.classification | REFMAC (5.8.0352; Garib N. Murshudov; garib@ysbl.york.ac.uk) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 132.569 42.047 137.211 90.00 94.78 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.96550 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 99.230 | 2.380 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.300 | 2.300 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.117 | 0.914 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.128 | 1.048 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.052 | 0.497 |
Total number of observations _reflns.pdbx_number_measured_all | 199896 | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 33664 | 2938 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 9.90 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.7 | 89.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.9 | 4.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.679 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8AQ0 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-08-11 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 99.2 - 2.300 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1728 / 0.2382 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | AF model |