7MMH

Crystal structure of HCV NS3/4A D168A protease in complex with NR02-49

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2019-06-26
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	54.921, 58.711, 59.807
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.950 - 1.750
R-factor	0.1614
Rwork	0.157
R-free	0.19930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5voj
RMSD bond length	0.009
RMSD bond angle	1.335
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]	20.950	1.813
High resolution limit [Å]	1.750	1.750
Number of reflections	20078	1951
<I/σ(I)>	19.33
Completeness [%]	99.8
Redundancy	5.9
CC(1/2)	0.999	0.861

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