2Z3D
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 | 2006-05-05 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97946 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 108.226, 81.836, 53.425 |
| Unit cell angles | 90.00, 104.17, 90.00 |
Refinement procedure
| Resolution | 18.430 - 2.100 |
| R-factor | 0.20066 |
| Rwork | 0.198 |
| R-free | 0.24813 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2a5a |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.481 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 64.550 | 2.210 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.070 | 0.328 |
| Number of reflections | 23907 | |
| <I/σ(I)> | 9.7 | 5.1 |
| Completeness [%] | 91.2 | 93.8 |
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 |
