| 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 BL17U1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL17U1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2018-07-07 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | SCALA |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.8.0218) |
| 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} | 92.279 98.562 139.597 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 1.880 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.780 | 1.780 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.078 | 0.611 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.088 | 0.679 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.038 | 0.287 |
Total number of observations _reflns_shell.number_measured_all | - | 77155 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 110377 | 16112 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 10.80 | 3.50 |
Completeness [%] _reflns.percent_possible_obs | 91.2 | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.9 | 4.8 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.805 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9JWJ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-10-10 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 50.0 - 1.780 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1599 / 0.2025 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4LY1 |