| 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 | 2019-12-08 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9119 |
| Software | |
Data reduction _software.classification | XDS (Wolfgang Kabsch; Wolfgang.Kabsch@mpimf-heidelberg.mpg.de) |
Data scaling _software.classification | STARANISO |
Phasing _software.classification | PHASER (Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement _software.classification | BUSTER (2.10.4 (16-JUL-2021); Gerard Bricogne; buster-develop@GlobalPhasing.com) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 207.547 112.035 188.179 90.00 91.21 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.91190 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 188.137 | 188.137 | 1.880 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.717 | 5.255 | 1.717 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.083 | 0.033 | 0.979 |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.037 | 0.015 | 0.444 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs | 1907492 | 90580 | 93709 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 326725 | 16335 | 16337 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 11.70 | 32.20 | 1.70 |
Completeness [%] _reflns.percent_possible_obs | 95.4 | - | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.8 | 5.5 | 5.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.999 | 0.667 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5SCK |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-12-01 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 188.1 - 1.717 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1939 / 0.2170 |
Structure solution method _refine.pdbx_method_to_determine_struct | MR |