5FPT
Structure of hepatitis C virus (HCV) full-length NS3 complex with small-molecule ligand 2-(1-methyl-1H-indol-3-yl)acetic acid (AT3437) 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 | 2010-08-27 |
| Detector | ADSC QUANTUM 315 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 91.602, 110.621, 140.780 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 70.550 - 2.720 |
| R-factor | 0.16 |
| Rwork | 0.155 |
| R-free | 0.25100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5fps |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.250 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | CEARCH |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 70.550 | 2.830 |
| High resolution limit [Å] | 2.720 | 2.720 |
| Rmerge | 0.110 | 0.730 |
| Number of reflections | 39316 | |
| <I/σ(I)> | 10.6 | 2 |
| Completeness [%] | 99.0 | 99.8 |
| Redundancy | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.6 | 0.2 M 2-(N-MORPHOLINO)ETHANESULFONIC ACID (MES)-NAOH, 18% W/V POLYETHYLENE GLYCOL (PEG) 6000, 10% W/V 2-METHYL-2, 4-PENTANDIOL (MPD). PROTEIN CONC. = 7.5 MG/ML., pH 6.6 |
