3TIT
Crystal structure of SARS coronavirus main protease complexed with an alpha, beta-unsaturated ethyl ester SG81
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 | 2010-08-06 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 0.9184 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 108.010, 83.140, 53.480 |
| Unit cell angles | 90.00, 104.63, 90.00 |
Refinement procedure
| Resolution | 37.710 - 1.990 |
| R-factor | 0.19437 |
| Rwork | 0.192 |
| R-free | 0.23493 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.476 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0110) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.710 | 2.038 |
| High resolution limit [Å] | 1.990 | 1.990 |
| Number of reflections | 29677 | |
| 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 |
