| 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 23-ID-D |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 23-ID-D |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-03-18 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0333 |
| Software | |
Data collection _software.classification | JBluIce-EPICS |
Data reduction #1 _software.classification | DIALS (3.8) |
Data reduction #2 _software.classification | xia2 (3.8.6) |
Data scaling _software.classification | xia2 (3.8.6) |
Phasing _software.classification | PHASER (2.8.2) |
Model building _software.classification | Coot (0.9.8.7) |
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} | 61.255 56.782 80.378 90.00 96.07 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.03330 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 41.530 | 1.999 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.930 | 1.930 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.129 | 0.791 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.157 | 0.966 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.088 | 0.547 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 40836 | 3885 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 7.52 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.2 | 94.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.0 | 2.9 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.986 | 0.556 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8T1Z |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-06-05 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 41.5 - 1.930 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1736 / 0.2166 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 8FEB |