6C2O

Crystal structure of HCV NS3/4A protease variant Y56H in complex with danoprevir

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 21 21 21
Unit cell lengths	55.444, 58.950, 59.994
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.475 - 1.179
R-factor	0.124
Rwork	0.123
R-free	0.14360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5voj
RMSD bond length	0.015
RMSD bond angle	1.871
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]	29.475	1.208
High resolution limit [Å]	1.179	1.179
Number of reflections	65383
<I/σ(I)>	18.5
Completeness [%]	99.8
Redundancy	8.1

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