2GZ8
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 | SPRING-8 BEAMLINE BL12B2 |
| Synchrotron site | SPring-8 |
| Beamline | BL12B2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-12-06 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 108.279, 82.107, 53.407 |
| Unit cell angles | 90.00, 104.66, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.970 |
| R-factor | 0.2161 |
| Rwork | 0.215 |
| R-free | 0.24057 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1UK4; chain_id A |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.337 |
| 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] | 30.000 | 2.018 |
| High resolution limit [Å] | 1.970 | 1.967 |
| Number of reflections | 31161 | |
| Completeness [%] | 96.9 | 94.712 |
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 |
