3LOX

HCV NS3-4a protease domain with a ketoamide inhibitor derivative of Boceprevir bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2001-10-11
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	H 3 2
Unit cell lengths	224.020, 224.020, 75.240
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	8.000 - 2.650
Rwork	0.190
R-free	0.27300
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	208M
RMSD bond length	0.008
RMSD bond angle	1.903
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	2.770
High resolution limit [Å]	2.650	2.650
Number of reflections	21990
Completeness [%]	99.0	99

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP			4 uL protein solution mixed with 4 uL (0.75-1.00) M NaCl, 0.1 M MES, 0.1 M Na/K PO4, pH 5.6-6.2, suspended over 1 mL reservoir solutions of (1.25-1.50) M NaCl, 0.1 M MES, 0.1 M Na/K PO4, 5 mM beta-mercaptoethanol, pH 5.6-6.2. 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, VAPOR DIFFUSION, HANGING DROP