| 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 | DIAMOND BEAMLINE I04-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2024-11-14 |
Detector _diffrn_detector.type | DECTRIS EIGER2 XE 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.92201 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless |
Phasing _software.classification | PHASER |
Refinement _software.classification | BUSTER (2.10.4 (23-JAN-2024)) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 86.818 57.163 64.809 90.00 94.75 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.92201 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 34.650 | 1.200 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.180 | 1.180 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.061 | 0.947 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.067 | 1.322 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.026 | 0.919 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 448751 | 1068 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 80838 | 908 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 14.70 | 0.30 |
Completeness [%] _reflns.percent_possible_obs | 78.0 | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.6 | 1.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.506 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7HW1 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2025-01-10 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 17.2 - 1.179 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1766 / 0.1925 |
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 |