4DRU

HCV NS5B in complex with macrocyclic INDOLE INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	CCD
Collection date	2009
Detector	MAR CCD 165 mm
Wavelength(s)	0.97800
Spacegroup name	P 21 21 21
Unit cell lengths	105.130, 106.643, 133.286
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.630 - 2.100
R-factor	0.18536
Rwork	0.185
R-free	0.22557
Structure solution method	OTHER
RMSD bond length	0.011
RMSD bond angle	1.304
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	83.330	2.230
High resolution limit [Å]	2.100	2.100
Rmerge	0.098	0.672
Number of reflections	87966
Completeness [%]	98.8	98.5
Redundancy	4.2	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.25		19% PEG 6000, 300mM ammonium sulphate buffer. The NS5b-inhibitor complex was formed by co-crystallization, with the protein solution incubated with ligand for 1 hour prior to preparation of the crystallization drops, pH 5.25, VAPOR DIFFUSION, HANGING DROP