| 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-3 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MASSIF-3 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-07-23 |
Detector _diffrn_detector.type | DECTRIS EIGER X 4M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.96770 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.7.7) |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.20.1_4487) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 63.406 145.885 54.904 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.96770 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 72.940 | 72.940 | 2.630 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.530 | 9.100 | 2.530 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.218 | 0.061 | 2.134 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.227 | 0.064 | 2.305 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.063 | 0.018 | 0.841 |
Total number of observations _reflns_shell.number_measured_all | - | 5005 | 12461 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 17576 | 448 | 1755 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 10.10 | 33.90 | 0.80 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.7 | 99.8 | 89.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 12.3 | 11.2 | 7.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.999 | 0.359 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8B47 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-09-20 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 51.4 - 2.530 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2029 / 0.2588 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6RG9 |