7MLF
Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) Covalently Bound to Compound C7
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08B1-1 |
| Synchrotron site | CLSI |
| Beamline | 08B1-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-02-28 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.52131 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 116.810, 53.540, 45.330 |
| Unit cell angles | 90.00, 98.92, 90.00 |
Refinement procedure
| Resolution | 38.400 - 2.600 |
| R-factor | 0.22339 |
| Rwork | 0.220 |
| R-free | 0.27853 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6y2e |
| RMSD bond length | 0.002 |
| RMSD bond angle | 1.220 |
| Data reduction software | DIALS |
| Data scaling software | DIALS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.400 | 2.693 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Number of reflections | 8666 | 1645 |
| <I/σ(I)> | 6 | 0.45 |
| Completeness [%] | 93.2 | 48.82 |
| Redundancy | 1.9 | 1.9 |
| CC(1/2) | 0.996 | 0.679 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 295 | 30% PEG2000 MME, 0.1 M potassium thiocyanate |
