6CVX

Crystal structure of HCV NS3/4A WT protease in complex with AJ-50 (MK-5172 linear analogue)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2017-08-02
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	55.286, 58.506, 59.798
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.299 - 1.779
R-factor	0.1573
Rwork	0.155
R-free	0.19370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eqq
RMSD bond length	0.019
RMSD bond angle	1.475
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]	26.299	1.873
High resolution limit [Å]	1.779	1.779
Number of reflections	19054
<I/σ(I)>	15.1
Completeness [%]	99.1
Redundancy	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100 mM MES Buffer pH 6.5, 4% (W/V) Ammonium Sulfate, 20-26% PEG-3350