| 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 | APS BEAMLINE 23-ID-B |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 23-ID-B |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-07-27 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.3777 |
| Software | |
Data reduction #1 _software.classification | xia2 |
Data reduction #2 _software.classification | DIALS |
Data scaling _software.classification | Aimless (0.7.8) |
Phasing _software.classification | PHASER (2.8.3) |
Model building _software.classification | Coot (0.9.8.7) |
Refinement _software.classification | REFMAC (5.8.0411) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 61 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 104.627 104.627 221.541 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.37770 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 90.610 | 2.800 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.670 | 2.670 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.087 | 2.842 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.090 | 2.920 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.022 | 0.668 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 367933 | 51446 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 21219 | 2733 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 16.90 | 0.90 |
Completeness [%] _reflns.percent_possible_obs | 99.9 | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 17.3 | 18.8 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.508 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8SY2 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-05-24 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 90.6 - 2.670 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2334 / 0.2529 |
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 |