1UJ1
Crystal structure of SARS Coronavirus Main Proteinase (3CLpro)
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 | 2003-01-01 |
| Detector | MARRESEARCH |
| Wavelength(s) | 0.9801 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 52.769, 97.150, 67.676 |
| Unit cell angles | 90.00, 103.08, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.900 |
| R-factor | 0.226 |
| Rwork | 0.211 |
| R-free | 0.25900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.750 * |
| 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 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.107 * | 0.570 * |
| Total number of observations | 190084 * | |
| Number of reflections | 51775 | |
| Completeness [%] | 99.9 * | 99.5 |
| Redundancy | 3.7 * | 3.6 * |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 * | 18 * | PEG 6000, MES, DMSO, pH 5.5, 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) |
