7MMI

Crystal structure of HCV NS3/4A D168A protease in complex with NR02-23

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2019-01-10
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	54.166, 58.582, 59.599
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.110 - 1.800
R-factor	0.1742
Rwork	0.172
R-free	0.20830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5voj
RMSD bond length	0.007
RMSD bond angle	1.132
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]	26.110	1.864
High resolution limit [Å]	1.800	1.800
Number of reflections	17155	1490
<I/σ(I)>	15.1
Completeness [%]	94.4
Redundancy	5.5
CC(1/2)	0.999	0.843

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