4MIA
Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with RG7109 (N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-01-14 |
Detector | ADSC QUANTUM 315 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 84.981, 104.816, 125.284 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.800 - 2.800 |
R-factor | 0.206 |
Rwork | 0.202 |
R-free | 0.27880 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.009 |
RMSD bond angle | 1.050 |
Data reduction software | HKL-3000 |
Data scaling software | SCALEPACK |
Refinement software | BUSTER-TNT (BUSTER 2.11.4) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.900 |
High resolution limit [Å] | 2.800 | 6.030 | 2.800 |
Rmerge | 0.186 | 0.059 | 0.944 |
Number of reflections | 28541 | ||
<I/σ(I)> | 4.3 | ||
Completeness [%] | 99.7 | 99.5 | 99 |
Redundancy | 6.7 | 6.5 | 5.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.64 | 292 | 24% peg 4000, 7.5% glycerol, 50 mM sodium citrate pH 4.64, VAPOR DIFFUSION, SITTING DROP, temperature 292K |