5EPN

Crystal structure of HCV NS3/4A protease in complex with 5172-mcP1P3 (MK-5172 P1-P3 macrocyclic analogue)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	CCD
Collection date	2013-03-08
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5
Spacegroup name	P 21 21 21
Unit cell lengths	55.300, 58.510, 60.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.300
R-factor	0.1542
Rwork	0.152
R-free	0.19930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3m5m
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall
Low resolution limit [Å]	40.000
High resolution limit [Å]	2.300
Number of reflections	8436
<I/σ(I)>	9
Completeness [%]	99.9
Redundancy	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	20 to 26% PEG-3350, 0.1 M sodium MES buffer at pH 6.5, and 4% ammonium sulfate