4I32

Crystal structure of HCV NS3/4A D168V protease complexed with compound 4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 61
Unit cell lengths	93.671, 93.671, 81.830
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.836 - 2.300
R-factor	0.1997
Rwork	0.197
R-free	0.24830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.270
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.7_650))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.610	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.120	0.541
Number of reflections	17994
<I/σ(I)>	8.7	2.8
Completeness [%]	98.9	98.9
Redundancy	8.28	8.49

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	291	3M NaCl, 0.1M Na Citrate pH6, 2.5% t-butanol, 20mM OBG, 5mM DTT, 3mM sodium azide, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K