| 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 | DIAMOND BEAMLINE I04-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-04-18 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 2M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97629 |
| Software | |
Data reduction #1 _software.classification | XDS |
Data reduction #2 _software.classification | xia2 |
Data scaling _software.classification | Aimless (0.7.4) |
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} | 109.883 109.883 126.772 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97629 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 83.040 | 83.040 | 1.650 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.610 | 7.200 | 1.610 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.106 | 0.038 | 2.260 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.110 | 0.040 | 2.349 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.029 | 0.011 | 0.634 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 1459945 | 17522 | 100341 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 100631 | 1309 | 7339 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 13.80 | 40.30 | 1.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.8 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 14.5 | 13.4 | 13.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.672 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7B4Q |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-12-02 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 83.0 - 1.610 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1671 / 0.1932 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1LZK |