2IJN

Isothiazoles as active-site inhibitors of HCV NS5B polymerase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2004-12-07
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	85.507, 105.272, 126.458
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	500.000 - 2.200
Rwork	0.222
R-free	0.26100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.123
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	500.000	2.280
High resolution limit [Å]	2.200	2.200
Number of reflections	57634
<I/σ(I)>	20
Completeness [%]	98.4	97.2
Redundancy	14.8

Crystallization Conditions

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