6P6L

HCV NS3/4A protease domain of genotype 1a 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	2018-03-27
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	55.026, 58.757, 60.058
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.359 - 1.728
R-factor	0.1534
Rwork	0.152
R-free	0.18470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5voj
RMSD bond length	0.010
RMSD bond angle	1.062
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]	26.359	1.790
High resolution limit [Å]	1.728	1.728
Rmerge	0.045	0.180
Number of reflections	19501	1601
<I/σ(I)>	37.76
Completeness [%]	92.6
Redundancy	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M MES pH 6.5 2% (NH4)2SO4 20% PEG 3350