3QGF
Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase complex with (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid and (2R)-4-(6-chloropyridazin-3-yl)-N-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-06-28 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 74.900, 90.100, 231.300 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.440 - 2.450 |
R-factor | 0.2258 |
Rwork | 0.225 |
R-free | 0.26900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3q0z NS5B |
RMSD bond length | 0.010 |
RMSD bond angle | 1.120 |
Data reduction software | HKL-2000 ((DENZO)) |
Data scaling software | HKL-2000 ((SCALEPACK)) |
Phasing software | AMoRE |
Refinement software | BUSTER-TNT (BUSTER 2.9.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.540 |
High resolution limit [Å] | 2.450 | 2.450 |
Rmerge | 0.093 | 0.379 |
Number of reflections | 50824 | |
<I/σ(I)> | 14.9 | 4.3 |
Completeness [%] | 86.0 | 80.1 |
Redundancy | 4.6 | 4.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 293 | 100 mM Sodium Citrate, 1.75 M (NH4)2SO4, pH 5.6, vapor diffusion, hanging drop, temperature 293K |