3SKH

I. Novel HCV NS5B Polymerase Inhibitors: Discovery of Indole 2- Carboxylic Acids with C3-Heterocycles

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	2005-01-13
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54182
Spacegroup name	P 21 21 21
Unit cell lengths	90.440, 107.630, 136.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.040 - 2.500
R-factor	0.2026
Rwork	0.199
R-free	0.26500
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.090
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Phasing software	BUSTER
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.040	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.088	0.360
Number of reflections	46105
<I/σ(I)>	9	3
Completeness [%]	98.7	98.7
Redundancy	3.47	3.22

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	300	15.0 w/v PEG 3350, 0.1 M sodium citrate pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 300K