2H9H
An episulfide cation (thiiranium ring) trapped in the active site of HAV 3C proteinase inactivated by peptide-based ketone inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2004-07-29 |
| Detector | ADSC QUANTUM 210 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 44.672, 56.055, 80.974 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 26.490 - 1.390 |
| R-factor | 0.182 |
| Rwork | 0.181 |
| R-free | 0.19700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2a4o |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.200 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 26.490 | 1.400 |
| High resolution limit [Å] | 1.350 | 1.350 |
| Rmerge | 0.056 | 0.307 |
| Number of reflections | 36919 | |
| <I/σ(I)> | 12.7 | 2.6 |
| Completeness [%] | 81.2 | 22.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 297 | 2.5% PEG 8000, 1.5% Glycerol, 10mM tris-HCl, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 297K, pH 7.50 |
