2GZ9
Structure-Based Drug Design and Structural Biology Study of Novel Nonpeptide Inhibitors of SARS-CoV Main Protease
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSRRC BEAMLINE BL17B2 |
| Synchrotron site | NSRRC |
| Beamline | BL17B2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2004-10-17 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 108.195, 82.419, 53.609 |
| Unit cell angles | 90.00, 104.98, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.170 |
| R-factor | 0.217 |
| Rwork | 0.209 |
| R-free | 0.24800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1UK4; chain_id A |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.328 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.210 |
| High resolution limit [Å] | 2.170 | 2.170 |
| Number of reflections | 25623 | |
| Completeness [%] | 97.7 | 93.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 291 | 2mM DTT, 6% PEG 6000, 0.1M Mes, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
