7MMK

Crystal structure of HCV NS3/4A D168A protease in complex with NR01-149

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2019-06-27
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	54.365, 58.604, 59.629
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.870 - 1.890
R-factor	0.1645
Rwork	0.162
R-free	0.20820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5voj
RMSD bond length	0.006
RMSD bond angle	1.497
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]	23.870	2.010
High resolution limit [Å]	1.890	1.890
Rmerge		0.354
Number of reflections	15843	659
<I/σ(I)>	27.5
Completeness [%]	99.6
Redundancy	6.8
CC(1/2)	0.919

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	100 mM MES Buffer pH 6.5, 4% (W/V) Ammonium Sulfate, 20-26% PEG 3350 cryogenic conditions is 100 mM MES Buffer pH 6.5, 4% (W/V) Ammonium Sulfate, 20-26% PEG 3350, 15% Ethylene glycol