| 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 | NSRRC BEAMLINE TPS 05A |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSRRC |
Beamline _diffrn_source.pdbx_synchrotron_beamline | TPS 05A |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2019-12-15 |
Detector _diffrn_detector.type | RAYONIX MX300-HS |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.99984 |
| Software | |
Data reduction _software.classification | iMOSFLM |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | PHASER |
Model building _software.classification | PHENIX |
Refinement _software.classification | PHENIX (1.17.1_3660) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 41 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 73.24 73.24 213.46 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.99984 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 71.150 | 71.150 | 2.830 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.700 | 8.960 | 2.700 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.172 | 0.073 | 0.965 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.189 | 0.086 | 1.057 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.074 | 0.042 | 0.414 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 100353 | 3037 | 13098 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 15892 | 558 | 2000 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 8.70 | 12.80 | 3.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 94.9 | 99.0 | 92.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.3 | 5.4 | 6.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.966 | 0.893 | 0.569 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7VU3 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-11-01 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 69.3 - 2.700 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2073 / 0.2540 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 7VU2 |