| 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 | 2021-05-01 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.91808 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (Phil Evans) |
Phasing _software.classification | REFMAC |
Refinement _software.classification | BUSTER (2.10.4 (20-APR-2021); Gerard Bricogne; buster-develop@GlobalPhasing.com) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 30.999 81.972 32.279 90.00 117.86 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.91808 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 28.537 | 28.537 | 1.104 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.024 | 3.120 | 1.024 |
| Rmerge | - | - | - |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.085 | 0.048 | 0.639 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.053 | 0.029 | 0.451 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 102692 | 6106 | 3253 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 48255 | 2413 | 2413 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 9.90 | 23.80 | 2.40 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 78.5 | 93.7 | 28.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.1 | 2.5 | 1.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.995 | 0.629 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5SBS |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-09-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 14.5 - 1.024 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1777 / 0.1944 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | 2JCP |