6P6T

HCV NS3/4A protease domain of genotype 4a 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	2018-06-11
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	44.093, 62.060, 60.989
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.495 - 2.300
R-factor	0.1738
Rwork	0.169
R-free	0.21490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5voj
RMSD bond length	0.003
RMSD bond angle	0.726
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]	30.495	2.382
High resolution limit [Å]	2.300	2.300
Rmerge	0.080	0.302
Number of reflections	7810	735
<I/σ(I)>	22.01
Completeness [%]	99.5
Redundancy	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	10% PEG 1000 10% PEG 8000 3 mM glecaprevir