| 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 | 2023-03-23 |
Detector _diffrn_detector.type | DECTRIS EIGER2 XE 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.92124 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless |
Phasing _software.classification | PHASER |
Refinement #1 _software.classification | BUSTER (2.10.4 (26-JUL-2023)) |
Refinement #2 _software.classification | REFMAC5 |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 43 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 42.596 42.596 216.715 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.92124 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 72.250 | 1.620 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.590 | 1.590 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.137 | 5.471 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.139 | 5.594 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.028 | 1.159 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 716992 | 30902 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 28273 | 1337 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 7.70 | 0.20 |
Completeness [%] _reflns.percent_possible_obs | 100.0 | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 25.4 | 23.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.363 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7H2K |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-04-03 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 24.7 - 1.595 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2291 / 0.2672 |
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 |