7ZNO

Crystal Structure of Unlinked NS2B_NS3 Protease from Zika Virus in Complex with Boronate Inhibitor MI-2270

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-21
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	0.9184
Spacegroup name	P 43 2 2
Unit cell lengths	42.397, 42.397, 215.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.510 - 1.700
R-factor	0.1932
Rwork	0.192
R-free	0.22450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gpi
RMSD bond length	0.008
RMSD bond angle	1.009
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]	43.110	1.800
High resolution limit [Å]	1.700	1.700
Rpim		0.529
Number of reflections	22859	3564
<I/σ(I)>	27.93	4.5
Completeness [%]	100.0	99.8
Redundancy	15.33	16.12
CC(1/2)	1.000	0.986

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 24 % PEG 2000