3VQS

Crystal structure of HCV NS5B RNA polymerase with a novel piperazine inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	115
Detector technology	CCD
Collection date	2008-01-24
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	101.120, 101.180, 250.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	93.970 - 1.900
R-factor	0.1715
Rwork	0.170
R-free	0.20450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	1.689
Data reduction software	XDS
Data scaling software	SCALA (3.2.25)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	125.000	93.793	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.052	0.045	0.389
Rmeas		0.053	0.451
Rpim		0.020	0.164
Total number of observations		16658	110910
Number of reflections	201963
<I/σ(I)>	20.5	36.8	5
Completeness [%]	100.0	99.7	100
Redundancy	7.5	6.7	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	283	0.1M Acetate, 14% PEG 4000, 0.3M NaCl, 5mM 2-mercaptoehanol, 2.4mM n-octanoylsucrose, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 283K