9RGG

Crystal structure of Zika NS2B-NS3 protease in complex with follow-up compound EOS90861 from ECBL

This is a non-PDB format compatible entry.

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	2024-10-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 43 21 2
Unit cell lengths	60.410, 60.410, 214.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.090 - 1.580
R-factor	0.1836
Rwork	0.183
R-free	0.20830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.725
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.140	46.140	1.680
High resolution limit [Å]	1.580	4.720	1.580
Rmerge	0.089	0.030	1.318
Rmeas	0.093	0.031	1.382
Number of reflections	55672	2344	8826
<I/σ(I)>	18.49
Completeness [%]	99.9
Redundancy	11.29
CC(1/2)	0.999	1.000	0.607

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	0.1 M sodium acetate pH 4.6, 0.2 M ammonium sulfate, 24 % (w/v) PEG 2000