| 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 I03 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I03 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2020-09-24 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9763 |
| 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} | 207.725 113.012 188.817 90.00 91.63 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97630 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 99.262 | 99.262 | 2.300 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.041 | 6.539 | 2.041 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.085 | 0.031 | 1.088 |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.034 | 0.013 | 0.449 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs | 1204439 | 59701 | 57171 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 172848 | 8641 | 8643 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 11.80 | 35.90 | 1.60 |
Completeness [%] _reflns.percent_possible_obs | 89.8 | - | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.0 | 6.9 | 6.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.675 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5SCD |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-12-01 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 103.8 - 2.041 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2016 / 0.2264 |
Structure solution method _refine.pdbx_method_to_determine_struct | MR |