2ALV
X-ray structural analysis of SARS coronavirus 3CL proteinase in complex with designed anti-viral inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 14-BM-C |
| Synchrotron site | APS |
| Beamline | 14-BM-C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2003-12-05 |
| Detector | ADSC QUANTUM 4 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 107.098, 83.240, 53.696 |
| Unit cell angles | 90.00, 104.41, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.900 |
| R-factor | 0.255 |
| Rwork | 0.255 |
| R-free | 0.31500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1q2w |
| RMSD bond length | 0.018 |
| RMSD bond angle | 2.010 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | EPMR |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 100.000 | 1.960 |
| High resolution limit [Å] | 1.890 | 1.890 |
| Rmerge | 0.038 | 0.662 |
| Number of reflections | 35975 | |
| <I/σ(I)> | 32.4 | 2.3 |
| Completeness [%] | 98.6 | 99.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 298 | PEG 20000, MPD, cacodylate, NaCl, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 6.50 |
