7BAL
Crystal structure of SARS-CoV-2 main protease treated with ebselen derivative of MR6-31-2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-08-10 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.004, 53.622, 44.545 |
| Unit cell angles | 90.00, 100.89, 90.00 |
Refinement procedure
| Resolution | 33.867 - 1.850 |
| Rwork | 0.224 |
| R-free | 0.24900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6y2e |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.572 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.867 | 1.890 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.075 | 1.079 |
| Rmeas | 0.102 | 1.456 |
| Rpim | 0.069 | 0.971 |
| Number of reflections | 22635 | 1364 |
| <I/σ(I)> | 8.6 | 1.6 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 3.3 | 3.2 |
| CC(1/2) | 0.997 | 0.446 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 292 | 200mM ammonium chloride, 5%glycerol and 20% polyethylene glycol mw. 3350 |
