7MM8

Crystal structure of HCV NS3/4A protease in complex with NR02-08

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2019-06-24
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	45.405, 59.245, 96.661
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.280 - 1.430
R-factor	0.1863
Rwork	0.185
R-free	0.20410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5voj
RMSD bond length	0.024
RMSD bond angle	2.320
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]	26.280	1.481
High resolution limit [Å]	1.430	1.430
Number of reflections	47936	4388
<I/σ(I)>	16.57
Completeness [%]	97.7
Redundancy	3.7
CC(1/2)	0.973	0.880

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