| 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 | SSRF BEAMLINE BL02U1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL02U1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-11-29 |
Detector _diffrn_detector.type | DECTRIS EIGER2 S 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9791 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.17.1_3660: ???) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 146.771 54.870 102.724 90.00 130.78 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97910 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 77.790 | 2.520 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.390 | 2.390 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.088 | 0.634 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.102 | 0.730 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.051 | 0.358 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 94731 | 14175 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 24180 | 3470 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 9.90 | 2.40 |
Completeness [%] _reflns.percent_possible_obs | 98.3 | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.9 | 4.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.995 | 0.823 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9IX2 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-07-26 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 38.9 - 2.390 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2277 / 0.2761 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4M66 |