6CVY

Crystal structure of HCV NS3/4A WT protease in complex with AJ-21 (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	2017-08-01
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	55.453, 58.483, 59.729
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.727 - 1.798
R-factor	0.1485
Rwork	0.147
R-free	0.18440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eqq
RMSD bond length	0.009
RMSD bond angle	1.131
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]	27.727	1.910
High resolution limit [Å]	1.798	1.800
Number of reflections	17991
<I/σ(I)>	15.2
Completeness [%]	96.4
Redundancy	6.5

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