4WXP

X-ray crystal structure of NS3 Helicase from HCV with a bound fragment inhibitor at 2.08 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2007-09-13
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 31 2 1
Unit cell lengths	92.444, 92.444, 104.133
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.566 - 2.080
R-factor	0.1826
Rwork	0.180
R-free	0.23210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hei
RMSD bond length	0.007
RMSD bond angle	1.127
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((PHENIX.REFINE: DEV_1779))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.150
High resolution limit [Å]	2.080	2.080
Rmerge	0.080	0.669
Number of reflections	31271
<I/σ(I)>	14.3
Completeness [%]	99.5	98.3
Redundancy	5.7	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	100 MM TRIS (PH 8.5), 0.8 M SODIUM CITRATE, 200 MM NACL, 2.5% PEG 4000, 20% EG CRYOPROTECTANT, VAPOR DIFFUSION, TEMPERATURE 289K