| 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 | CHESS BEAMLINE A1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | CHESS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | A1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2018-05-17 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97750 |
| Software | |
Data reduction _software.classification | XDS (VERSION Feb 5, 2021) |
Data scaling _software.classification | Aimless (0.7.7) |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0267) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 43 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 232.407 232.407 123.577 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97750 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 49.430 | 49.380 | 3.070 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.000 | 14.070 | 3.000 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.291 | 0.045 | 4.183 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.296 | 0.046 | 4.260 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.057 | 0.010 | 0.803 |
Total number of observations _reflns_shell.number_measured_all | - | 16179 | 125194 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 68043 | 754 | 4489 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 11.80 | 39.00 | 1.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 97.7 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 26.9 | 21.5 | 27.9 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.999 | 0.513 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7QCF |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-11-23 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 49.4 - 3.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2187 / 0.2579 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5F5W |