7MM4

Crystal structure of HCV NS3/4A protease in complex with NR01-115

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2019-06-05
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	55.025, 58.693, 59.807
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.000 - 1.890
R-factor	0.163
Rwork	0.161
R-free	0.20400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5voj
RMSD bond length	0.007
RMSD bond angle	1.247
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]	23.000	1.958
High resolution limit [Å]	1.890	1.890
Number of reflections	15968	1550
<I/σ(I)>	13.41
Completeness [%]	99.5
Redundancy	6.9
CC(1/2)	0.996	0.916

Crystallization Conditions

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