| 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 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-01-25 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.89842 |
| Software | |
Data reduction _software.classification | DIALS |
Data scaling _software.classification | DIALS |
Phasing _software.classification | PHASER |
Model building _software.classification | Coot |
Refinement _software.classification | REFMAC (5.8.0430 (refmacat 0.4.88)) |
| 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} | 186.050 63.485 180.900 90.000 118.443 90.000 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.89842 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 53.020 | 53.020 | 2.900 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.800 | 10.840 | 2.800 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.220 | 0.036 | 1.143 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.259 | 0.043 | 1.341 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.136 | 0.022 | 0.698 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 46262 | 854 | 4534 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 6.20 | 21.00 | 1.50 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 99.1 | 99.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.9 | 6.4 | 7.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.982 | 0.999 | 0.630 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9H6G |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-10-24 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 53.0 - 2.800 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1859 / 0.2680 |
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 |