3TIU
Crystal structure of SARS coronavirus main protease complexed with an alpha,beta-unsaturated ethyl ester inhibitor SG82
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 200 |
| Detector technology | CCD |
| Collection date | 2010-05-15 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 0.9184 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 107.850, 82.330, 53.320 |
| Unit cell angles | 90.00, 104.46, 90.00 |
Refinement procedure
| Resolution | 30.570 - 2.080 |
| R-factor | 0.18531 |
| Rwork | 0.183 |
| R-free | 0.23620 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.481 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0110) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.570 | 2.136 |
| High resolution limit [Å] | 2.080 | 2.080 |
| Number of reflections | 24885 | |
| Completeness [%] | 94.9 | 94.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 6 | 298 | 6%-8% PEG 6000, 0.1M MES, 3% 2-methyl-2,4-pentanediol (MPD), 3% DMSO, pH 6.0, EVAPORATION, temperature 298K |
