9GUF
SARS-CoV-2 methyltransferase nsp10-16 in complex with SAM and theophylline derivative LAS 54571106
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 | 2021-12-21 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 1.033210 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 167.990, 167.990, 51.720 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 44.040 - 1.900 |
| R-factor | 0.1886 |
| Rwork | 0.187 |
| R-free | 0.21120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.280 |
| Data reduction software | XDS (BUILT=20210205) |
| Data scaling software | XDS (BUILT=20210205) |
| Phasing software | PHENIX (1.21-5207) |
| Refinement software | PHENIX (1.21-5207) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.040 | 1.968 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.209 | 2.745 |
| Rmeas | 0.223 | 2.925 |
| Rpim | 0.077 | 1.002 |
| Number of reflections | 65956 | 6536 |
| <I/σ(I)> | 6.39 | 0.41 |
| Completeness [%] | 99.9 | 99.91 |
| Redundancy | 8.1 | 8.3 |
| CC(1/2) | 0.995 | 0.255 |
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 |
