4J04

Crystal structure of hcv ns5b polymerase in complex with 4-CHLORO-2-{[(2,4,5-TRICHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	110
Detector technology	IMAGE PLATE
Collection date	2005-02-02
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	105.970, 107.970, 133.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.000
Rwork	0.206
R-free	0.23200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mwv
RMSD bond length	0.005
RMSD bond angle	1.186
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNX (2002)
Refinement software	CNX (2002)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.088	0.506
Number of reflections	103982
<I/σ(I)>	24.14	3.8
Completeness [%]	99.6	96.3
Redundancy	10.5	8.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.4	284	100 mM MES, 21% PEGmme 5000, 400 mM Ammonium sulfate, 10% glycerol, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 284K