9GRQ
SARS-CoV-2 methyltransferase nsp10-16 in complex with SAM and theophylline
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 | 2021-08-20 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 1.033200 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 166.630, 166.630, 51.520 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.100 - 1.850 |
| R-factor | 0.1853 |
| Rwork | 0.185 |
| R-free | 0.19110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.861 |
| Data reduction software | XDS (BUILT=20210205) |
| Data scaling software | XDS (BUILT=20210205) |
| Phasing software | PHENIX (1.20.1_4487) |
| Refinement software | PHENIX (1.20.1-4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.100 | 1.916 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.160 | 1.763 |
| Rmeas | 0.170 | 1.870 |
| Rpim | 0.057 | 0.619 |
| Number of reflections | 69991 | 6979 |
| <I/σ(I)> | 9.16 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 8.7 | 8.9 |
| CC(1/2) | 0.997 | 0.442 |
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 |
