7NTW
Crystal structure of the SARS-CoV-2 Main Protease with a Zinc ion coordinated in the active site
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 | 113.310, 53.680, 44.720 |
Unit cell angles | 90.00, 101.67, 90.00 |
Refinement procedure
Resolution | 48.370 - 1.815 |
Rwork | 0.197 |
R-free | 0.25700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7k3t |
RMSD bond length | 0.007 |
RMSD bond angle | 1.461 |
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] | 48.370 | 1.850 |
High resolution limit [Å] | 1.815 | 1.815 |
Number of reflections | 23721 | 1352 |
<I/σ(I)> | 12.8 | |
Completeness [%] | 99.0 | 94.2 |
Redundancy | 6.9 | |
CC(1/2) | 0.998 | 0.423 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2M NaFormate, 20% PEG 3350, 10% DMSO, 10% Glycerol |