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 |