2V6N
Crystal structures of the SARS-coronavirus main proteinase inactivated by benzotriazole compounds
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X13 |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | X13 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-08-26 |
| Detector | MARRESEARCH |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 108.265, 81.974, 53.418 |
| Unit cell angles | 90.00, 104.30, 90.00 |
Refinement procedure
| Resolution | 64.550 - 1.980 |
| R-factor | 0.166 |
| Rwork | 0.164 |
| R-free | 0.21100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1UJ1 CHAIN A |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.644 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 65.000 | 2.020 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.120 | 0.440 |
| Number of reflections | 30270 | |
| <I/σ(I)> | 12.8 | 2.4 |
| Completeness [%] | 97.4 | 96.8 |
| Redundancy | 3.4 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6 | 6-8% PEG6000, 0.1 M MES PH 6.0, 3% MPD |
