| 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 | SSRL BEAMLINE BL12-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL12-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-02-20 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.88557 |
| Software | |
Data reduction _software.classification | XDS (Jan 10, 2022; Jan. 10, 2022; Wolfgang Kabsch; Wolfgang.Kabsch@mpimf-heidelberg.mpg.de) |
Data scaling _software.classification | XSCALE (Wolfgang Kabsch) |
Phasing _software.classification | PHASER (2.8.3; May 17, 2020; Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement _software.classification | PHENIX (1.20.1_4487; Paul D. Adams; PDAdams@lbl.gov) |
| 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} | 88.689 88.689 39.496 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.88557 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 36.080 | 36.080 | 1.220 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.150 | 3.440 | 1.150 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.063 | 0.056 | 0.233 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.069 | 0.061 | 0.253 |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs | 733382 | 28614 | 117682 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 109257 | 4253 | 17518 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 14.91 | 30.29 | 4.64 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 99.8 | 99.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.7 | 6.7 | 6.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.996 | 0.985 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5SS7 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-06-09 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 36.1 - 1.150 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1278 / 0.1460 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |