| 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 BL10U2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL10U2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-04-01 |
Detector _diffrn_detector.type | DECTRIS EIGER X 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9792 |
| Software | |
Data reduction _software.classification | DIALS |
Data scaling _software.classification | Aimless |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.8.0403) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 87.850 48.321 146.101 90.00 90.04 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97920 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 56.150 | 1.940 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.910 | 1.910 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.142 | 0.250 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.155 | 0.276 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.061 | 0.115 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 600337 | 27254 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 95916 | 4765 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 7.70 | 3.70 |
Completeness [%] _reflns.percent_possible_obs | 99.9 | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.3 | 5.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.985 | 0.898 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8J0I |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-04-11 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 56.1 - 1.910 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2052 / 0.2501 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | AlphaFold |