4IH7

Hepatitis C Virus polymerase NS5B (BK) with fragment-based compounds

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-01-14
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	86.254, 104.919, 125.875
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.890 - 2.300
R-factor	0.2249
Rwork	0.223
R-free	0.26380
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.020
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	BUSTER
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.131	0.065	0.576
Number of reflections	43111
<I/σ(I)>	10.5
Completeness [%]	82.7	97.8	30.7
Redundancy	5.3	5.9	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.9	298	26% PEG 4000, 7.5% glycerol, 50 mM Na Citrate pH 4.9, vapor diffusion, sitting drop, temperature 298K