| 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 21-ID-D |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 21-ID-D |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2020-12-09 |
Detector _diffrn_detector.type | DECTRIS EIGER2 X 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.1272 |
| Software | |
Data reduction _software.classification | xia2 |
Data scaling _software.classification | xia2 |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.19_4092) |
| 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} | 82.06 158.94 163.21 90.00 96.03 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.12720 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 45.460 | 45.460 | 1.920 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.870 | 8.360 | 1.870 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.215 | 0.069 | 1.066 |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.117 | 0.037 | 0.668 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 336013 | 3888 | 23294 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 6.30 | 19.00 | 1.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.3 | 98.6 | 92.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.1 | 4.1 | 3.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.989 | 0.993 | 0.520 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7LJU |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-01-30 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 40.6 - 1.870 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1719 / 0.2109 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1H7X |