3V3M
Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) 3CL Protease in Complex with N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide inhibitor.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 298 |
| Detector technology | IMAGE PLATE |
| Collection date | 2010-03-10 |
| Detector | MAR scanner 345 mm plate |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 106.733, 82.668, 53.117 |
| Unit cell angles | 90.00, 106.03, 90.00 |
Refinement procedure
| Resolution | 32.120 - 1.960 |
| R-factor | 0.19131 |
| Rwork | 0.189 |
| R-free | 0.23572 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.314 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 50.000 |
| High resolution limit [Å] | 1.650 |
| Number of reflections | 40307 |
| Completeness [%] | 73.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6 | 298 | 15% PEG 20,000, 0.05M MES 6.0, 1% MPD, 50mM KCl, VAPOR DIFFUSION, temperature 298K |
