4KB7

HCV NS5B GT1B N316Y with CMPD 32

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2010-01-01
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	86.031, 106.616, 126.515
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	81.530 - 1.850
R-factor	0.2101
Rwork	0.208
R-free	0.24120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.017
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	126.515	126.515	1.910
High resolution limit [Å]	1.811	5.730	1.811
Rmerge	0.069	0.031	0.448
Total number of observations		24567	21662
Number of reflections	95243
<I/σ(I)>	15.9	19.5	1.8
Completeness [%]	89.6	99.8	52.6
Redundancy	6.2	6.8	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	0.1M citrate pH5.0, 17% PEG4000, 10% glycerol, vapor diffusion, hanging drop, temperature 298K