7NTQ
Crystal structure of the SARS-CoV-2 Main Protease complexed with N-(pyridin-3-ylmethyl)thioformamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-11-21 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.978564 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.920, 52.910, 44.900 |
| Unit cell angles | 90.00, 102.88, 90.00 |
Refinement procedure
| Resolution | 43.809 - 1.495 |
| Rwork | 0.171 |
| R-free | 0.21320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7k3t |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.675 |
| Data reduction software | Aimless (0.7.4) |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP (11.7.03) |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.840 | 1.590 |
| High resolution limit [Å] | 1.490 | 1.490 |
| Number of reflections | 42066 | 6311 |
| <I/σ(I)> | 9.77 | |
| Completeness [%] | 98.7 | 91.9 |
| Redundancy | 6.9 | |
| CC(1/2) | 0.998 | 0.510 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2M NaFormate, 20% PEG 3350, 10% Glycerol, 10% DMSO |
