2ALV
X-ray structural analysis of SARS coronavirus 3CL proteinase in complex with designed anti-viral inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 14-BM-C |
Synchrotron site | APS |
Beamline | 14-BM-C |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2003-12-05 |
Detector | ADSC QUANTUM 4 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 107.098, 83.240, 53.696 |
Unit cell angles | 90.00, 104.41, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.900 |
R-factor | 0.255 |
Rwork | 0.255 |
R-free | 0.31500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1q2w |
RMSD bond length | 0.018 |
RMSD bond angle | 2.010 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | EPMR |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 100.000 | 1.960 |
High resolution limit [Å] | 1.890 | 1.890 |
Rmerge | 0.038 | 0.662 |
Number of reflections | 35975 | |
<I/σ(I)> | 32.4 | 2.3 |
Completeness [%] | 98.6 | 99.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.5 | 298 | PEG 20000, MPD, cacodylate, NaCl, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 6.50 |