2Z3C
A Mechanistic view of Enzyme Inhibition and Peptide Hydrolysis in the Active Site of the SARS-CoV 3C-Like peptidase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 12.3.1 |
| Synchrotron site | ALS |
| Beamline | 12.3.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-07-12 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97946 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 108.565, 81.459, 53.359 |
| Unit cell angles | 90.00, 104.45, 90.00 |
Refinement procedure
| Resolution | 18.370 - 1.790 |
| R-factor | 0.19285 |
| Rwork | 0.190 |
| R-free | 0.23870 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2a5a |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.700 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 18.370 | 1.890 |
| High resolution limit [Å] | 1.790 | 1.790 |
| Rmerge | 0.078 | 0.643 |
| Number of reflections | 41831 | |
| <I/σ(I)> | 11.6 | 2.7 |
| Completeness [%] | 98.8 | 97.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 297 | 50mM ammonium acetate, 5% polyethylene glycol (Mr10, 000), 3% ethylene glycol, 3% dimethyl sulfoxide, 1mM dithiothreitol, 0.1mM Mes (pH6.5), VAPOR DIFFUSION, HANGING DROP, temperature 297K |
