2O5D

Thiazolone-acylsulfonamides as novel HCV NS5B polymerase allosteric inhibitors: Convergence of structure-based drug design and X-ray crystallographic study

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2004-10-22
Detector	RIGAKU RAXIS IV
Spacegroup name	P 21 21 21
Unit cell lengths	85.420, 105.369, 126.431
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	99.000 - 2.200
Rwork	0.206
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.177
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.080	0.269
Number of reflections	58370
<I/σ(I)>	10.8	5.3
Completeness [%]	99.5	99.3
Redundancy	12.9	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	5	295	20% PEG 4000, 5 mM DTT, 0.5M MES, 1.0 M NaCl, MICRO BATCH,, pH 5.0, EVAPORATION, temperature 295K