3H98
Crystal structure of HCV NS5b 1b with (1,1-dioxo-2H-[1,2,4]benzothiadiazin-3-yl) azolo[1,5-a]pyrimidine derivative
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-02-27 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 85.931, 106.196, 126.417 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.990 - 1.900 |
| R-factor | 0.2108 |
| Rwork | 0.208 |
| R-free | 0.27357 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ciz |
| RMSD bond length | 0.024 |
| RMSD bond angle | 1.918 |
| Data reduction software | CrystalClear |
| Data scaling software | CrystalClear |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.910 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.120 | 0.490 |
| Number of reflections | 90685 | |
| <I/σ(I)> | 5.6 | 1.3 |
| Redundancy | 4.72 | 4.84 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 296 | 12-17.5% PEG 4000, 8-11% glycerol, 100mM sodium citrate pH 4.5-6.0, VAPOR DIFFUSION, SITTING DROP, temperature 296K |
