2F9U
HCV NS3 protease domain with NS4a peptide and a ketoamide inhibitor with a P2 norborane
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH3R |
Temperature [K] | 95 |
Detector technology | IMAGE PLATE |
Collection date | 2005-10-25 |
Detector | RIGAKU RAXIS IV |
Spacegroup name | H 3 2 |
Unit cell lengths | 225.040, 225.040, 75.440 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 8.000 - 2.600 |
R-factor | 0.194 |
Rwork | 0.194 |
R-free | 0.28600 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.008 |
RMSD bond angle | 1.830 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | X-PLOR |
Refinement software | X-PLOR (98.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.660 |
High resolution limit [Å] | 2.600 | 2.600 |
Rmerge | 0.075 | 0.490 |
Number of reflections | 20873 | |
<I/σ(I)> | 18.4 | 1.3 |
Completeness [%] | 92.7 | 42 |
Redundancy | 4.6 | 1.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 5.7 | 285 | 12-15 mG/mL Protein in 15 mM MES, pH 6.5 - 1.0 M NaCl equivolume mixture with (0.85-1.05M) NaCl- 0.1M MES-0.1 M Na/KPO4, pH5.5-5.8 - 5mM BME, equilibrated with 1.35-1.55M NaCl-0.1M MES-0.1M Na/KPO4, pH 5.6-5.8 - 5 mM BME, VAPOR DIFFUSION, HANGING DROP, temperature 285K, pH 5.70 |