4OK6

Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co-complex with Compound 13 [[1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid]

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	82.146, 103.321, 118.724
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.080 - 2.400
R-factor	0.2422
Rwork	0.239
R-free	0.29960
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.365
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]	64.300	64.300	2.490
High resolution limit [Å]	2.400	5.170	2.400
Rmerge	0.149	0.099	0.463
Total number of observations		24723	13140
Number of reflections	40031
<I/σ(I)>	6.2	13	2.1
Completeness [%]	99.6	98.7	98.2
Redundancy	4.85	5.71	3.38

Crystallization Conditions

crystal ID	method	pH	temperature	details
1