1UK3
Crystal structure of SARS Coronavirus Main Proteinase (3CLpro) At pH7.6
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BSRF BEAMLINE 3W1A |
| Synchrotron site | BSRF |
| Beamline | 3W1A |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2003-07-16 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 49.294, 97.033, 67.781 |
| Unit cell angles | 90.00, 101.92, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.400 |
| R-factor | 0.24 |
| Rwork | 0.229 |
| R-free | 0.24800 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.570 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.490 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.132 * | 0.652 * |
| Total number of observations | 83091 * | |
| Number of reflections | 24261 * | |
| Completeness [%] | 99.3 | 94.7 |
| Redundancy | 3.7 * | 3.7 * |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 18 * | PEG 6000, MES, DMSO, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | reservoir | PEG6000 | 2 (%) | |
| 2 | 1 | reservoir | DMSO | 3 (%) | |
| 3 | 1 | reservoir | dithiothreitol | 1 (mM) | |
| 4 | 1 | reservoir | MES | 0.1 (M) | pH6.0 |
| 5 | 1 | drop | protein | 5 (mg/ml) |
