| 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 | 2020-05-21 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.91188 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.7.4; 13/12/18; Phil Evans) |
Phasing _software.classification | REFMAC |
Refinement _software.classification | BUSTER (2.10.3 (18-SEP-2020); Gerard Bricogne; buster-develop@GlobalPhasing.com) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 43 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 88.201 88.201 39.271 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.91188 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 44.100 | 44.100 | 1.090 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.040 | 3.280 | 1.040 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.061 | 0.046 | 1.372 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.067 | 0.051 | 1.661 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.027 | 0.020 | 0.912 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 748276 | 29434 | 56184 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 137284 | 4533 | 19482 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 9.90 | 37.70 | 0.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 94.3 | 94.7 | 92.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.5 | 6.5 | 2.9 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.997 | 0.528 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5S3S |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-11-02 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 44.1 - 1.039 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1783 / 0.2086 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | 6WOJ |