9GWO
SARS-CoV-2 methyltransferase nsp10-16 in complex with SAM and theophylline derivative LAS 54571126
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-08-21 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 1.033220 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 168.080, 168.080, 51.720 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.740 - 2.000 |
| R-factor | 0.1886 |
| Rwork | 0.189 |
| R-free | 0.20300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.896 |
| Data reduction software | XDS (BUILT=20210205) |
| Data scaling software | XDS (BUILT=20210205) |
| Phasing software | PHENIX (1.21.1-5286) |
| Refinement software | PHENIX (1.21.1-5286) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.740 | 2.072 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.158 | 1.880 |
| Rmeas | 0.165 | 1.967 |
| Rpim | 0.049 | 0.576 |
| Number of reflections | 56567 | 5625 |
| <I/σ(I)> | 12.85 | 1.89 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 11.5 | 11.7 |
| CC(1/2) | 0.998 | 0.574 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293.15 | 400 mM sodium fluoride, 100 mM 2-(N-morpholino)ethanesulfonic acid |
