5FPY
Structure of hepatitis C virus (HCV) full-length NS3 complex with small-molecule ligand 5-bromo-1-methyl-1H-indole-2-carboxylic acid (AT21457) in an alternate binding site.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2009-07-17 |
| Detector | ADSC QUANTUM 315 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 90.902, 109.773, 142.004 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.990 - 2.520 |
| R-factor | 0.166 |
| Rwork | 0.163 |
| R-free | 0.24100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5fps |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.120 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | CSEARCH |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.000 | 2.590 |
| High resolution limit [Å] | 2.520 | 2.520 |
| Rmerge | 0.110 | 0.530 |
| Number of reflections | 52097 | |
| <I/σ(I)> | 5.4 | 1.2 |
| Completeness [%] | 96.3 | 97.4 |
| Redundancy | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.6 | 0.2M MES/NAOH, 14% W/V PEG 6000, 10% V/V MPD. PROTEIN CONC. = 6 MG/ML., pH 6.6 |
