| 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 | BESSY BEAMLINE 14.1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | BESSY |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 14.1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2018-07-11 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9184 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE (Wolfgang Kabsch) |
Phasing _software.classification | PHASER |
Model building _software.classification | Coot |
Refinement _software.classification | PHENIX (1.19_4092; Paul D. Adams; PDAdams@lbl.gov) |
| 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} | 45.30 73.06 52.64 90.000 109.448 90.000 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.91840 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 42.720 | 42.720 | 1.240 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.170 | 3.490 | 1.170 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.069 | 0.029 | 1.407 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.080 | 0.033 | 1.645 |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs | 401189 | 15536 | 61752 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 107431 | 4116 | 16775 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 9.62 | 40.75 | 0.75 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.0 | 98.4 | 95.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.7 | 3.8 | 3.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.998 | 0.366 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5SAS |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-05-28 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 42.7 - 1.170 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1402 / 0.1561 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |