8BWU
Crystal structure of SARS-CoV-2 nsp14 methyltransferase domain 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 | 2022-09-16 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 65 |
Unit cell lengths | 109.309, 109.309, 48.651 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.330 - 2.360 |
R-factor | 0.2318 |
Rwork | 0.230 |
R-free | 0.26390 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.416 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.20_4459) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.330 | 2.444 |
High resolution limit [Å] | 2.360 | 2.360 |
Rmerge | 0.378 | 3.603 |
Rmeas | 0.388 | 3.722 |
Rpim | 0.086 | 0.925 |
Number of reflections | 13850 | 1383 |
<I/σ(I)> | 7.63 | 0.54 |
Completeness [%] | 99.5 | 98.19 |
Redundancy | 19.9 | 15.9 |
CC(1/2) | 0.995 | 0.422 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 100 mM bicine/Trizma pH 8.5; 10% w/v PEG 20.000, 20% v/v PEG MME 550; 20 mM D-glucose, 20 mM D-mannose, 20 mM D-galactose, 20 mM L-fucose, 20 mM D-xylose, 20 mM N-acetyl-D-glucosamine |