4EO6

HCV NS5B polymerase inhibitors: Tri-substituted acylhydrazines as tertiary amide bioisosteres

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-07
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9773
Spacegroup name	P 21 21 21
Unit cell lengths	85.833, 105.714, 127.016
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.800 - 1.791
R-factor	0.1808
Rwork	0.180
R-free	0.22120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1c2p
RMSD bond length	0.006
RMSD bond angle	0.994
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7_650))

Data quality characteristics

	Overall
Low resolution limit [Å]	48.800
High resolution limit [Å]	1.791
Number of reflections	102794
<I/σ(I)>	18
Completeness [%]	94.3
Redundancy	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	15-20% PEG 4000, 10 % glycerol, 100 mM sodium acetate, pH 4.8-5.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K