7MM6

Crystal structure of HCV NS3/4A 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	2016-06-04
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	54.613, 58.646, 59.648
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.180 - 2.000
R-factor	0.1755
Rwork	0.174
R-free	0.19620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5voj
RMSD bond length	0.003
RMSD bond angle	0.738
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]	26.180	2.072
High resolution limit [Å]	2.000	2.000
Number of reflections	13328	1195
<I/σ(I)>	12.87
Completeness [%]	99.1
Redundancy	6.6
CC(1/2)	0.997	0.884

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