4TYD
Structure-based design of a novel series of azetidine inhibitors of the hepatitis C virus NS3/4A serine protease
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2008-03-28 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 0.919 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 140.691, 143.197, 240.550 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.150 - 2.840 |
| R-factor | 0.22167 |
| Rwork | 0.221 |
| R-free | 0.26657 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.105 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.150 | 2.910 |
| High resolution limit [Å] | 2.840 | 2.840 |
| Rmerge | 0.133 | 0.793 |
| Number of reflections | 57364 | |
| Completeness [%] | 99.6 | 99.6 |
| Redundancy | 8.4 | 7.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | PEG |
