| 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 I24 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I24 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-06-26 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.99990 |
| Software | |
Data reduction _software.classification | XDS (Feb 5, 2021 BUILT=20210323) |
Data scaling #1 _software.classification | Aimless (0.7.4) |
Data scaling #2 _software.classification | STARANISO (2.3.73 (29-Mar-2021)) |
Phasing _software.classification | PHASER (2.8.3) |
Model building #1 _software.classification | BUCCANEER (v1.5) |
Model building #2 _software.classification | Coot (0.9.8.1) |
Refinement _software.classification | REFMAC (5.8.0340) |
| 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} | 36.232 52.753 45.959 90.000 108.538 90.000 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.99990 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 43.580 | 1.789 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.616 | 1.616 |
| Rmerge | - | - |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.087 | 1.073 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.030 | 0.465 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 15110 | 755 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 10.81 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 71.4 | 13.6 |
Multiplicity _reflns.pdbx_redundancy | 7.8 | - |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.596 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9RXX |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2025-07-13 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 43.6 - 1.616 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2221 / 0.2682 |
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 |