2A4Q
HCV NS3 protease with NS4a peptide and a covalently bound macrocyclic ketoamide compound.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Detector technology | CCD |
| Collection date | 2004-11-15 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.0 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 224.923, 224.923, 75.317 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 8.000 - 2.450 |
| Rwork | 0.191 |
| R-free | 0.27400 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.845 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | X-PLOR |
| Refinement software | X-PLOR (98.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.510 |
| High resolution limit [Å] | 2.450 | 2.450 |
| Rmerge | 0.071 | 0.466 |
| Number of reflections | 26060 | |
| <I/σ(I)> | 15.36 | 1.72 |
| Completeness [%] | 98.6 | 89.2 |
| Redundancy | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.7 | 285 | MES, sodium potassium phosphate, sodium chloride, 2-mercaptoethanol, pH 5.7, VAPOR DIFFUSION, HANGING DROP, temperature 285K |
