| 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 | NSLS-II BEAMLINE 17-ID-2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS-II |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 17-ID-2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-03-30 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.979 |
| Software | |
Data reduction _software.classification | XDS (20210205) |
Data scaling _software.classification | Aimless (0.7.7) |
Phasing _software.classification | MOLREP (11.7.03) |
Model building _software.classification | Coot (0.9.6) |
Refinement _software.classification | REFMAC (5.8.0403) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 78.219 99.102 141.944 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 | 29.780 | 29.760 | 2.620 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.520 | 9.090 | 2.520 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.071 | 0.027 | 0.696 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.083 | 0.032 | 0.820 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.044 | 0.017 | 0.429 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 37823 | 871 | 4211 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 14.70 | - | - |
Completeness [%] _reflns.percent_possible_obs | 99.5 | - | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.7 | 6.0 | 6.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.785 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8G2P |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-02-06 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.8 - 2.521 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1899 / 0.2419 |
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 |