9GUD
SARS-CoV-2 methyltransferase nsp10-16 in complex with SAM and theophylline derivative LAS 54570922
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 | 2021-08-28 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 1.033210 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 168.010, 168.010, 51.740 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.750 - 2.050 |
| R-factor | 0.1886 |
| Rwork | 0.187 |
| R-free | 0.19980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.650 |
| 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] | 48.750 | 2.123 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.189 | 2.025 |
| Rmeas | 0.202 | 2.162 |
| Rpim | 0.071 | 0.754 |
| Number of reflections | 52650 | 5214 |
| <I/σ(I)> | 7.58 | 0.76 |
| Completeness [%] | 100.0 | 99.98 |
| Redundancy | 8.1 | 8.2 |
| CC(1/2) | 0.996 | 0.361 |
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 |
