| 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 I03 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I03 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-01-23 |
Detector _diffrn_detector.type | DECTRIS EIGER2 XE 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.8260 |
| Software | |
Data reduction _software.classification | DIALS |
Data scaling _software.classification | DIALS |
Phasing _software.classification | SHELX |
Refinement _software.classification | REFMAC (5.8.0415) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 31.395 48.645 54.192 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.82600 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 36.200 | 0.920 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 0.900 | 0.900 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.044 | 2.061 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.046 | 2.233 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.013 | 0.834 |
Total number of observations _reflns_shell.number_measured_all | - | 4660 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 28800 | 718 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 19.00 | 0.30 |
Completeness [%] _reflns.percent_possible_obs | 92.5 | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 12.1 | 6.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.294 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8CMM |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-02-20 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 36.2 - 0.900 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1359 / 0.1594 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |