3CDE

Crystal structure of HCV NS5B polymerase with a novel Pyridazinone inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-03-27
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	85.637, 106.258, 126.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.900 - 2.100
R-factor	0.19248
Rwork	0.191
R-free	0.22786
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	HCV POLYMERASE
RMSD bond length	0.008
RMSD bond angle	1.060
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	EPMR
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.900	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.098	0.530
Number of reflections	68398
<I/σ(I)>	21.2	3.4
Completeness [%]	99.9	100
Redundancy	7.1	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	298	20% PEG 4K, 50 MM AMMONIUM SULFATE, 100 MM SODIUM ACETATE, 5 MM DTT, transferred to pH 7.6 for soaking, VAPOR DIFFUSION, HANGING DROP, temperature 298K