7LBN
X-ray crystal structure of the SARS-CoV-2 main protease with Calpain I Inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CHESS BEAMLINE A1 |
| Synchrotron site | CHESS |
| Beamline | A1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-11-13 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 97.481, 80.729, 51.579 |
| Unit cell angles | 90.00, 114.36, 90.00 |
Refinement procedure
| Resolution | 43.250 - 1.760 |
| R-factor | 0.16125 |
| Rwork | 0.160 |
| R-free | 0.18546 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6wtk |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.576 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.790 |
| High resolution limit [Å] | 1.760 | 1.760 |
| Rmerge | 0.038 | 0.295 |
| Number of reflections | 35055 | 3162 |
| <I/σ(I)> | 38.4 | 3.9 |
| Completeness [%] | 97.0 | 72.4 |
| Redundancy | 3.2 | 2.4 |
| CC(1/2) | 0.905 | 0.905 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 0.2M sodium citrate, 15% PEG3350, 20mM HEPES pH 7.5 |
