2HAL
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 |
| Wavelength(s) | 1.1159 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 44.584, 56.240, 81.052 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.350 |
| R-factor | 0.18524 |
| Rwork | 0.184 |
| R-free | 0.20416 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2h6m |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.210 |
| 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] | 40.000 | 1.400 |
| High resolution limit [Å] | 1.350 | 1.350 |
| Rmerge | 0.061 | 0.288 |
| Number of reflections | 38893 | |
| <I/σ(I)> | 13 | |
| Completeness [%] | 85.3 | 42.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 297 | 2.5% PEG 8000, 1.5% Glycerol, 10mM Tris-HCl, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 297K |
