6PIY

Crystal structure of HCV NS3/4A D168A protease in complex with P4-2 (NR02-61)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2018-12-04
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	55.212, 58.649, 59.810
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.766 - 1.862
R-factor	0.157
Rwork	0.156
R-free	0.17630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5voj
RMSD bond length	0.014
RMSD bond angle	1.464
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	1.890
High resolution limit [Å]	1.860	1.860
Number of reflections	16808	778
<I/σ(I)>	27.5
Completeness [%]	99.5
Redundancy	6.8

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