6P6O

HCV NS3/4A protease domain of genotype 1a D168E in complex with glecaprevir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	CCD
Collection date	2018-11-28
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	55.157, 58.838, 60.488
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.088 - 2.002
R-factor	0.1739
Rwork	0.172
R-free	0.21480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5voj
RMSD bond length	0.003
RMSD bond angle	0.682
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.088	2.074
High resolution limit [Å]	2.002	2.002
Rmerge	0.165	0.578
Number of reflections	13619	1293
<I/σ(I)>	9.33
Completeness [%]	98.8
Redundancy	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1 M MES pH 6.5 2% (NH4)2SO4 23% PEG 3350 2 uM ZnCl2 1 mM TCEP