2FM2
HCV NS3-4A protease domain complexed with a ketoamide inhibitor, SCH446211
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH3R |
Temperature [K] | 95 |
Detector technology | IMAGE PLATE |
Collection date | 2005-04-14 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | H 3 2 |
Unit cell lengths | 224.909, 224.909, 75.402 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 8.000 - 2.700 |
R-factor | 0.189 |
Rwork | 0.185 |
R-free | 0.26000 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | HCV NS3(139A)/4A protease domain structure |
RMSD bond length | 0.008 |
RMSD bond angle | 1.930 |
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 | 2.780 |
High resolution limit [Å] | 2.700 | 2.700 |
Number of reflections | 19511 | |
<I/σ(I)> | 13.6 | 3 |
Completeness [%] | 98.1 | 84.7 |
Redundancy | 4 | 2.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.7 | 285 | Crystallization was performed by the vapor diffusion method using hanging drops (4 uL protein solution mixed with 4 uL (0.75 - 1.00)M NaCl - 0.1M MES - 0.1M Na/K PO4, pH 5.6 - 5.8) suspended over 1mL reservoir solutions of (1.25 - 1.50)M NaCl - 0.1M MES - 0.1M Na/K PO4 - 5mM-mercaptoethanol, pH 5.6-5.8. The trays were set at 4C for 5-7 days to control nucleation, followed by incubation for 3 weeks at 12C to maximize crystal growth. , pH 5.7, VAPOR DIFFUSION, HANGING DROP, temperature 285K |