7R1T
Crystal structure of SARS-CoV-2 nsp10/nsp16 in complex with the SS148 inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-01-20 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 168.216, 168.216, 51.505 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 48.560 - 2.700 |
R-factor | 0.207260985597 |
Rwork | 0.205 |
R-free | 0.24735 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6yz1 |
RMSD bond length | 0.029 |
RMSD bond angle | 1.041 |
Data reduction software | XDS (XDSAPP 2.0) |
Data scaling software | XDS (XDSAPP 2.0) |
Phasing software | PHASER (2.5.5) |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.560 | 2.797 |
High resolution limit [Å] | 2.700 | 2.700 |
Rmerge | 0.460 | 4.190 |
Rmeas | 0.472 | 4.292 |
Number of reflections | 23182 | 2267 |
<I/σ(I)> | 8.07 | 0.56 |
Completeness [%] | 100.0 | 100 |
Redundancy | 20.4 | 21.1 |
CC(1/2) | 0.991 | 0.270 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 10% w/v PEG 20,000, 20% v/v PEG MME 550; 0.03 M sodium nitrate, 0.03 M disodium hydrogen phosphate, 0.03 M ammonium sulfate; 0.1 M MES/imidazole pH 6.5 |