6C2N

Crystal structure of HCV NS3/4A double mutant variant Y56H/D168A in complex with danoprevir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2017-07-25
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	59.964, 55.355, 58.891
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.677 - 1.802
R-factor	0.1638
Rwork	0.162
R-free	0.18970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5voj
RMSD bond length	0.009
RMSD bond angle	1.303
Data scaling software	HKL-3000 (703x)
Phasing software	PHASER
Refinement software	PHENIX (1.12-2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.677	1.914
High resolution limit [Å]	1.802	1.802
Number of reflections	18030
<I/σ(I)>	17.8
Completeness [%]	96.4
Redundancy	7.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		288	100 mM MES BUFFER PH 6.5, 4% (W/V) AMMONIUM SULFATE, 20-26% PEG 3350