9RGF

Crystal structure of Zika NS2B-NS3 protease in complex with follow-up compound EOS41783 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	60.550, 60.550, 214.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.180 - 1.600
R-factor	0.1822
Rwork	0.181
R-free	0.21640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.959
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]	46.240	46.240	1.700
High resolution limit [Å]	1.600	4.780	1.600
Rmerge	0.102	0.040	1.156
Rmeas	0.107	0.042	1.207
Number of reflections	53981	2275	8536
<I/σ(I)>	14.7		1.84
Completeness [%]	100.0		100
Redundancy	11.27
CC(1/2)	0.999	0.999	0.721

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