4OK5

Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co-complex with Compound 9 [1-(3-ethynylbenzyl)-1H-indol-3-yl]acetic acid]

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Wavelength(s)	0.91
Spacegroup name	P 21 21 21
Unit cell lengths	81.797, 103.893, 118.474
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.120 - 2.150
R-factor	0.2136
Rwork	0.210
R-free	0.27190
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.353
Data reduction software	d*TREK (9.9.2L)
Data scaling software	d*TREK (9.9.2L)
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.120	41.120	2.230
High resolution limit [Å]	2.150	4.630	2.150
Rmerge	0.064	0.030	0.638
Total number of observations		36218	36423
Number of reflections	55273
<I/σ(I)>	12.8	44.1	2
Completeness [%]	99.4	99.1	99.3
Redundancy	6.37	6.1	6.68

Crystallization Conditions

crystal ID	method	pH	temperature	details
1