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 |
