7VLH

Crystal structure of Zika NS2B-NS3 protease with compound MI2219

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2019-10-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.953726
Spacegroup name	P 43 2 2
Unit cell lengths	40.992, 40.992, 214.435
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.260 - 2.621
Rwork	0.239
R-free	0.28910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gpi
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.260	2.715
High resolution limit [Å]	2.620	2.620
Number of reflections	6110	580
<I/σ(I)>	16.55
Completeness [%]	99.4	98.3
Redundancy	12.1	12.1
CC(1/2)	0.999	0.947

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	2M Ammonium Sulfate