7MMG

Crystal structure of HCV NS3/4A D168A protease in complex with NR02-58

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.918
Spacegroup name	P 1 21 1
Unit cell lengths	39.854, 50.987, 77.068
Unit cell angles	90.00, 92.84, 90.00

Refinement procedure

Resolution	42.510 - 1.950
R-factor	0.2015
Rwork	0.199
R-free	0.24840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5voj
RMSD bond length	0.013
RMSD bond angle	1.395
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]	42.510	2.020
High resolution limit [Å]	1.950	1.950
Number of reflections	22738	2275
<I/σ(I)>	7.6
Completeness [%]	100.0
Redundancy	6.4
CC(1/2)	0.986	0.936

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