4MKB
Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 14 (N-(4-{(E)-2-[3-tert-butyl-2-methoxy-5-(3-oxo-2,3-dihydropyridazin-4-yl)phenyl]ethenyl}phenyl)methanesulfonamide)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-10-16 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 85.639, 105.321, 126.021 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.720 - 1.900 |
R-factor | 0.187 |
Rwork | 0.185 |
R-free | 0.22080 |
RMSD bond length | 0.010 |
RMSD bond angle | 0.970 |
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 | 1.970 |
High resolution limit [Å] | 1.900 | 4.090 | 1.900 |
Rmerge | 0.112 | 0.035 | 0.799 |
Number of reflections | 82502 | ||
<I/σ(I)> | 6.7 | ||
Completeness [%] | 91.3 | 100 | 52.7 |
Redundancy | 4.5 | 4.7 | 2.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.9 | 292 | 26% PEG 4000, 7.5% glycerol, 50 mM Na Citrate pH 4.9, vapor diffusion, sitting drop, temperature 292K |