3RVB

The structure of HCV NS3 helicase (Heli-80) bound with inhibitor ITMN-3479

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-09-27
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.542
Spacegroup name	P 31 2 1
Unit cell lengths	92.354, 92.354, 104.462
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.820 - 2.200
R-factor	0.22705
Rwork	0.224
R-free	0.28670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.745
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.800	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.081	0.358
Number of reflections	25727
<I/σ(I)>	7.6	2
Completeness [%]	96.6	80.8
Redundancy	3.21	1.74

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	296	0.6-1.0M Sodium citrate tribasic, 175-250mM NaCl, 100mM Tris pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 296K