4OKS

Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co-complex with Compound 19 [[6-(3,5-diaminophenyl)-1-(2-methoxy-5-nitrobenzyl)-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)	0.9000
Spacegroup name	P 21 21 21
Unit cell lengths	82.075, 103.343, 119.072
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.727 - 2.250
R-factor	0.2067
Rwork	0.204
R-free	0.25790
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.236
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]	43.730	43.730	2.330
High resolution limit [Å]	2.250	4.850	2.250
Rmerge	0.080	0.040	0.610
Total number of observations		31260	31584
Number of reflections	48716
<I/σ(I)>	10.4	30.8	2.2
Completeness [%]	100.0	99.8	100
Redundancy	6.24	5.93	6.58

Crystallization Conditions

crystal ID	method	pH	temperature	details
1