4E76

Apo crystal structure of HCV NS5B genotype 2A JFH-1 isolate with beta hairpin loop deletion

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97650
Spacegroup name	P 65
Unit cell lengths	140.690, 140.690, 92.630
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.500
R-factor	0.215
Rwork	0.213
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3i5k
RMSD bond length	0.012
RMSD bond angle	1.654
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.560
High resolution limit [Å]	2.500	11.180	2.500
Rmerge	0.078	0.009	0.675
Number of reflections	34324	399	2437
<I/σ(I)>	19.12	117.45	2.32
Completeness [%]	94.8	91.7	91.5
Redundancy	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.9	289	3.95 mg/mL NS5B in 20 mM Tris, pH 8, 200 mM sodium chloride, 20% glycerol, 2 mM TCEP, 200 mM imidazole against 30% PEG550 MME, 0.1 M Bis-Tris propane, pH 6.5, 50 mM ammonium sulfate, cryoprotectant: 25% ethylene glycol, crystal tracking ID 227386E9, VAPOR DIFFUSION, SITTING DROP, temperature 289K