| 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 | APS BEAMLINE 24-ID-E |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 24-ID-E |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2020-06-20 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.979 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | SCALEPACK |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.11.1_2575) |
| 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} | 52.316 52.343 116.682 90.00 92.49 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97900 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.980 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.950 | 5.290 | 1.950 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.149 | 0.054 | 1.311 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.165 | 0.059 | 1.464 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.071 | 0.024 | 0.639 |
Total number of observations _reflns.pdbx_number_measured_all | 237937 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 45203 | 2386 | 2233 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 6.10 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.8 | 99.0 | 99.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.3 | 6.0 | 5.0 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.998 | 0.535 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7UJ6 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-03-30 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 39.8 - 1.951 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1929 / 0.2276 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1GGQ |