6PJ2

Crystal structure of HCV NS3/4A D168A protease in complex with P4-P5-4 (AJ-65)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2019-02-20
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	54.364, 59.637, 58.587
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.290 - 2.100
R-factor	0.184
Rwork	0.182
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5voj
RMSD bond length	0.002
RMSD bond angle	0.761
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]	50.000	2.140
High resolution limit [Å]	2.090	2.100
Number of reflections	11513
<I/σ(I)>	16.6
Completeness [%]	99.1
Redundancy	6.7

Crystallization Conditions

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