| 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 | 2024-02-01 |
Detector _diffrn_detector.type | DECTRIS EIGER2 X CdTe 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.6199 |
| Software | |
Data collection _software.classification | DIALS |
Data reduction _software.classification | DIALS |
Data scaling _software.classification | Aimless |
Phasing _software.classification | PHASER |
Model building #1 _software.classification | ISOLDE |
Model building #2 _software.classification | Coot |
Refinement _software.classification | REFMAC (5.8.0430 (refmacat 0.4.88)) |
| 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} | 60.100 134.922 86.584 90.000 95.907 90.000 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.61990 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 54.660 | 54.660 | 2.880 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.750 | 9.120 | 2.750 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.186 | 0.053 | 1.442 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.219 | 0.062 | 1.742 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.114 | 0.032 | 0.964 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 35584 | 1015 | 4565 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 6.20 | 15.20 | 1.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.5 | 99.4 | 96.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.0 | 7.0 | 6.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.992 | 0.998 | 0.389 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9H6K |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-10-24 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 54.7 - 2.750 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1887 / 0.2248 |
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 |