| 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 | SSRF BEAMLINE BL19U1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL19U1 |
Temperature [K] _diffrn.ambient_temp | 195 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2018-06-01 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 X CdTe 1M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97918 |
| Software | |
Data reduction _software.classification | HKL-2000 (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Data scaling _software.classification | SCALEPACK (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Phasing _software.classification | PHASER (2.6.0; Fri Sep 11 04:46:07 2015 (svn Unversioned directory); Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement _software.classification | PHENIX (1.10.1_2155; Paul D. Adams; PDAdams@lbl.gov) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 3 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 165.159 165.159 94.895 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97918 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.840 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.780 | 3.830 | 1.780 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.222 | - | 0.919 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.228 | - | 0.944 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.057 | 0.036 | 0.910 |
Total number of observations _reflns.pdbx_number_measured_all | 2249490 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 136404 | 14371 | 11633 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 3.10 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.0 | 99.3 | 83.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 16.5 | 20.4 | 5.7 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.990 | 0.119 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6J8Q |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-01-21 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 47.7 - 1.787 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1704 / 0.2052 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3RXW |