| 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 | NSLS-II BEAMLINE 17-ID-2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS-II |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 17-ID-2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-05-28 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97934 |
| Software | |
Data processing _software.classification | autoPROC (1.0.5 20221121) |
Data reduction _software.classification | XDS (Jan 10, 2022) |
Data scaling _software.classification | Aimless (0.7.7) |
Phasing _software.classification | PHASER (2.3.90) |
Model building _software.classification | Coot (0.9.6) |
Refinement _software.classification | PHENIX (1.20.1_4487) |
| 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} | 80.909 61.041 88.958 90.00 111.26 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97934 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 82.906 | 82.906 | 2.338 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.120 | 6.673 | 2.124 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.122 | 0.049 | 0.889 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.137 | 0.054 | 1.009 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.060 | 0.024 | 0.474 |
Total number of observations _reflns_shell.number_measured_all | - | 7601 | 6853 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 30789 | 1539 | 1539 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 5.89 | 13.44 | 1.46 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 92.0 | 99.0 | 53.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.9 | 4.9 | 4.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.997 | 0.567 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8GM5 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-03-24 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 45.9 - 2.120 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1810 / 0.2250 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 7SHQ |