9FEH
Crystal structure of SARS-CoV-2 nsp14 methyltransferase domain in complex with the STM957 inhibitor
This is a non-PDB format compatible entry.
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 | 2023-03-15 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 65 |
Unit cell lengths | 109.370, 109.370, 48.800 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.360 - 1.990 |
R-factor | 0.2165 |
Rwork | 0.216 |
R-free | 0.23040 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.004 |
RMSD bond angle | 0.622 |
Data reduction software | XDS (xdsapp v3.0) |
Data scaling software | XDS (xdsapp v3.0) |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.360 | 2.061 |
High resolution limit [Å] | 1.990 | 1.990 |
Rmerge | 0.343 | 3.814 |
Rmeas | 0.351 | 3.908 |
Rpim | 0.077 | 0.850 |
Number of reflections | 23077 | 2291 |
<I/σ(I)> | 7.72 | 0.48 |
Completeness [%] | 99.9 | 99.91 |
Redundancy | 20.5 | 21 |
CC(1/2) | 0.997 | 0.449 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 12.5% w/v PEG 4000, 20% w/v 1,2,6-hexanetriol; 100mM Gly-Gly/AMPD pH 8.5; 10mM spermine, 10mM spermidine, 10mM 1,4-diaminobutane, 10mM DL-ornithine |