2F9V

HCV NS3 protease domain with NS4a peptide and a ketoamide inhibitor with P1 and P2 cyclopropylalannines

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	95
Detector technology	IMAGE PLATE
Collection date	2000-02-27
Detector	RIGAKU RAXIS IV
Spacegroup name	H 3 2
Unit cell lengths	222.811, 222.811, 75.266
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	2.690 - 2.600
R-factor	0.189
Rwork	0.189
R-free	0.26400
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.850
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]	2.690	2.690
High resolution limit [Å]	2.600	2.600
Number of reflections	21990
<I/σ(I)>	16.8
Completeness [%]	99.7	99.1
Redundancy	3.7

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