6P6M

HCV NS3/4A protease domain of genotype 1a C159 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	2018-12-05
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	53.226, 58.550, 60.356
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.825 - 2.201
R-factor	0.2082
Rwork	0.206
R-free	0.25570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5voj
RMSD bond length	0.003
RMSD bond angle	0.663
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]	26.825	2.280
High resolution limit [Å]	2.201	2.201
Rmerge	0.107	0.349
Number of reflections	9722	842
<I/σ(I)>	13.24
Completeness [%]	97.0
Redundancy	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M MES pH 6.5 5% (NH4)2SO4 22% PEG 3350 2 uM ZnCl2 1 mM TCEP