| 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 | SSRL BEAMLINE BL12-2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL12-2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-02-21 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.979 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.2.8) |
Phasing _software.classification | REFMAC |
Refinement _software.classification | PHENIX (1.11.1_2575) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 2 2 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 49.103 114.517 164.459 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97900 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 39.608 | 39.600 | 1.730 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.697 | 8.980 | 1.697 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.131 | 0.051 | 4.516 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.137 | 0.054 | 5.073 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.038 | 0.015 | 2.233 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 51335 | 413 | 2392 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 9.10 | - | 0.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.2 | 99.0 | 88.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 12.1 | 11.8 | 4.8 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.395 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7UAN |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-03-13 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 39.6 - 1.697 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2224 / 0.2574 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | 1OM4 |