7D3I
Crystal structure of SARS-CoV-2 main protease in complex with MI-23
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-09-06 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 0.97620 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.481, 52.456, 45.404 |
| Unit cell angles | 90.00, 103.30, 90.00 |
Refinement procedure
| Resolution | 47.380 - 2.004 |
| R-factor | 0.1682 |
| Rwork | 0.166 |
| R-free | 0.20890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7c7p |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.010 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.10.3 (20-MAY-2020)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.380 | 2.060 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.063 | 0.520 |
| Rpim | 0.027 | 0.213 |
| Number of reflections | 17469 | 1217 |
| <I/σ(I)> | 16.6 | 3.7 |
| Completeness [%] | 99.3 | |
| Redundancy | 6.6 | |
| CC(1/2) | 0.999 | 0.888 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.1% w/v n-octyl-beta-D-glucoside, 0.1 M sodium citrate tribasic dihydrate pH 5.5, 22% w/v PEG 3,350 |
