2GVF
HCV NS3-4A protease domain complexed with a macrocyclic ketoamide inhibitor, SCH419021
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 95 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 210 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 224.615, 224.615, 75.321 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 8.000 - 2.500 |
| R-factor | 0.204 |
| Rwork | 0.204 |
| R-free | 0.27600 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.820 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | X-PLOR |
| Refinement software | X-PLOR (98.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 100.000 | 2.590 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Number of reflections | 25194 | |
| <I/σ(I)> | 22.2 | 2.6 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 5 | 5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 298 | protein solution mixed with equal volume of a solution containing 0.75-1.00 M NaCl, 0.1 M MES, 0.1 M Na/K PO4, pH 5.6-6.2. The trays were set at 277K for 5-7 days to control nucleation, followed by incubation for 3 weeks at 285 K to maximize crystal growth, pH 5.6-5.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
