7MMF

Crystal structure of HCV NS3/4A D168A protease in complex with NR02-60

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2018-12-04
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	54.787, 59.835, 58.702
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.750 - 1.891
R-factor	0.1673
Rwork	0.166
R-free	0.19950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5voj
RMSD bond length	0.012
RMSD bond angle	1.481
Data scaling software	HKL-3000 (703x)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.750	1.959
High resolution limit [Å]	1.891	1.891
Number of reflections	15907	1533
<I/σ(I)>	16.99
Completeness [%]	99.6
Redundancy	6.9
CC(1/2)	0.999	0.935

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	100 mM MES, pH 6.5, 4% w/v ammonium sulfate, 20-26% PEG3350, cryoprotectant = same + 15% ethylene glycol