7MM5

Crystal structure of HCV NS3/4A protease in complex with NR02-60

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2019-11-06
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	54.276, 58.629, 59.834
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.940 - 1.860
R-factor	0.1829
Rwork	0.182
R-free	0.20620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5voj
RMSD bond length	0.003
RMSD bond angle	1.058
Data scaling software	HKL-3000 (703x)
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.940	1.927
High resolution limit [Å]	1.860	1.861
Number of reflections	16579	7557
<I/σ(I)>	18.5
Completeness [%]	99.3
Redundancy	6.6
CC(1/2)	0.996	0.962

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