7NTT
Crystal structure of the SARS-CoV-2 Main Protease
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 | P 1 21 1 |
Unit cell lengths | 44.760, 53.980, 114.350 |
Unit cell angles | 90.00, 101.18, 90.00 |
Refinement procedure
Resolution | 43.949 - 1.743 |
Rwork | 0.207 |
R-free | 0.25470 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7k3t |
RMSD bond length | 0.009 |
RMSD bond angle | 1.538 |
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] | 48.640 | 1.850 |
High resolution limit [Å] | 1.743 | 1.743 |
Number of reflections | 52176 | 6084 |
<I/σ(I)> | 7.72 | |
Completeness [%] | 95.0 | 69.2 |
Redundancy | 6.2 | |
CC(1/2) | 0.993 | 0.509 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2M NaFormate, 20% PEG 3350, 10% DMSO, 10% Glycerol |