6DIV

Crystal structure of HCV NS3/4A D168A protease in complex with P4-P5-2 (AJ-67)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2017-12-22
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	55.496, 58.734, 60.019
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.989 - 1.830
R-factor	0.163
Rwork	0.161
R-free	0.19400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5voj
RMSD bond length	0.006
RMSD bond angle	1.114
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]	20.989	1.945
High resolution limit [Å]	1.830	1.830
Number of reflections	17556
<I/σ(I)>	12.8
Completeness [%]	98.1
Redundancy	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	100 mM MES Buffer, pH 6.5, 4% (W/V) Ammonium Sulfate, 20-26% PEG 3350