| 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 | PHOTON FACTORY BEAMLINE BL-17A |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Photon Factory |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL-17A |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-06-25 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.00000 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.5.21) |
Phasing _software.classification | PHASER (2.7.16) |
Refinement _software.classification | PHENIX (1.11.1-2575-000) |
| 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} | 39.166 94.948 96.932 90.00 97.78 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 48.020 | 48.020 | 2.560 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.460 | 8.870 | 2.460 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.067 | 0.028 | 0.350 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.079 | 0.033 | 0.412 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.042 | 0.018 | 0.217 |
Total number of observations _reflns.pdbx_number_measured_all | 87903 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 25193 | 547 | 2791 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 12.30 | - | 3.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.9 | 96.2 | 97.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.5 | 3.4 | 3.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.998 | 0.916 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8HUL |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-12-24 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 38.8 - 2.461 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2109 / 0.2433 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 7WGL |