| 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-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS-II |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 17-ID-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-04-06 |
Detector _diffrn_detector.type | DECTRIS EIGER X 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9201 |
| Software | |
Data processing _software.classification | autoPROC (1.0.5) |
Data reduction _software.classification | XDS (Jan 10, 2022) |
Data scaling _software.classification | Aimless (0.7.7) |
Phasing _software.classification | PHASER (1.20.1_4487) |
Model building _software.classification | Coot (0.9.6) |
Refinement #1 _software.classification | ISOLDE (1.4) |
Refinement #2 _software.classification | PHENIX (1.20.1_4487) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 59.160 83.352 88.978 65.35 90.03 86.47 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.92010 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 80.836 | 80.836 | 2.576 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.220 | 7.535 | 2.222 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.174 | 0.082 | 0.509 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.205 | 0.096 | 0.596 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.107 | 0.049 | 0.307 |
Total number of observations _reflns_shell.number_measured_all | - | 7262 | 7183 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 38423 | 1920 | 1921 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 3.55 | 7.14 | 1.66 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 89.1 | 98.8 | 57.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.6 | 3.8 | 3.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.980 | 0.990 | 0.800 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8FNY |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-12-28 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 37.8 - 2.220 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2079 / 0.2290 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 7SHQ |