| 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 | ALS BEAMLINE 8.3.1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 8.3.1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-03-23 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.11583 |
| Software | |
Data reduction _software.classification | XDS (Jun 30, 2023; Jun. 30, 2023; Wolfgang Kabsch; Wolfgang.Kabsch@mpimf-heidelberg.mpg.de) |
Data scaling _software.classification | Aimless (0.8.2; 14/06/24; Phil Evans) |
Phasing _software.classification | PHASER (2.8.3; May 17, 2020; Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement _software.classification | PHENIX (1.20.1_4487; Paul D. Adams; PDAdams@lbl.gov) |
| 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} | 26.459 47.491 46.527 90.00 103.84 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.11583 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 47.490 | 47.490 | 1.600 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.570 | 8.600 | 1.570 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.050 | 0.021 | 0.779 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.060 | 0.026 | 0.963 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.032 | 0.014 | 0.558 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 50656 | 343 | 1904 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 15634 | 107 | 722 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 12.50 | 42.60 | 1.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.3 | 97.3 | 93.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.2 | 3.2 | 2.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.692 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7HJS |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-10-08 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 45.2 - 1.570 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1968 / 0.2325 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |