3LKH

Inhibitors of Hepatitis C Virus Polymerase: Synthesis and Characterization of Novel 6-Fluoro-N-[2-Hydroxy-1(S)-Benzamides

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	95
Detector technology	IMAGE PLATE
Collection date	2006-08-01
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.54182
Spacegroup name	P 21 21 21
Unit cell lengths	88.700, 107.068, 134.243
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.050
R-factor	0.187
Rwork	0.184
R-free	0.24130
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.211
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Phasing software	BUSTER-TNT (2.1.1)
Refinement software	BUSTER-TNT (2.1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.370	2.120
High resolution limit [Å]	2.050	2.050
Rmerge	0.061	0.345
Number of reflections	79247
<I/σ(I)>	8.7	2.3
Completeness [%]	98.0	97.6
Redundancy	2.56	2.53

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.67	300	9.0% (w/v) PEG 3350 100 mM Sodium citrate, pH 5.67, VAPOR DIFFUSION, HANGING DROP, temperature 300K