6C2M

Crystal structure of HCV NS3/4A protease variant Y56H in complex with MK-5172

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	56.635, 103.326, 73.962
Unit cell angles	90.00, 112.01, 90.00

Refinement procedure

Resolution	35.725 - 1.859
R-factor	0.1842
Rwork	0.180
R-free	0.22420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5voj
RMSD bond length	0.005
RMSD bond angle	0.888
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]	35.725	1.906
High resolution limit [Å]	1.859	1.859
Number of reflections	63506
<I/σ(I)>	11.4
Completeness [%]	96.0
Redundancy	3.3

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