6P6R

HCV NS3/4A protease domain of genotype 1a3a chimera 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	2018-04-04
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	54.571, 58.623, 60.053
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.341 - 1.749
R-factor	0.1432
Rwork	0.139
R-free	0.17890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.107
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3211: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.341	1.812
High resolution limit [Å]	1.749	1.749
Rmerge	0.067	0.165
Number of reflections	19902	1826
<I/σ(I)>	30.94
Completeness [%]	99.2
Redundancy	9.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291	0.1 M MES pH 6.5 1% (NH4)2SO4 22% PEG 3350 3 mM glecaprevir