2YNB
Crystal structure of the main protease of coronavirus HKU4 in complex with a Michael acceptor SG85
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-09-10 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 79.350, 79.350, 178.670 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 68.720 - 1.960 |
| R-factor | 0.1727 |
| Rwork | 0.171 |
| R-free | 0.19790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.090 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Refinement software | BUSTER (2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 178.670 | 2.000 |
| High resolution limit [Å] | 1.960 | 1.960 |
| Rmerge | 0.060 | 0.590 |
| Number of reflections | 47447 | |
| <I/σ(I)> | 29.9 | 4.9 |
| Completeness [%] | 100.0 | 99.9 |
| Redundancy | 11.1 | 11.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.9 | 293 | VAPOR DIFFUSION AT 20C, 6% W/V POLYETHYLENE GLYCOL 3350, 2% V/V TACSIMATE, 5% V/V 2-PROPANOL, 0.1 M IMIDAZOLE PH 6.9; THEN THE CRYSTAL WAS SOAKED IN THE MOTHER LIQUOR SUPPLEMENTED WITH 2MM SG85 FOR 48H, TO GET THE COMPLEX CRYSTAL. |
