7ZLC

Crystal Structure of Unlinked NS2B_NS3 Protease from Zika Virus in Complex with Inhibitor MI-2224

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 43 2 2
Unit cell lengths	42.475, 42.475, 215.878
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.480 - 1.750
R-factor	0.1905
Rwork	0.189
R-free	0.22320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gpi
RMSD bond length	0.005
RMSD bond angle	0.789
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.180	1.860
High resolution limit [Å]	1.750	1.750
Number of reflections	21069	3310
<I/σ(I)>	20.83	2.78
Completeness [%]	99.7
Redundancy	6.93
CC(1/2)	0.999	0.939

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	291	0.1 M sodium acetate 0.2 M ammonium sulfate 17 % PEG2000