7IAW

Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102818 from ECBL-96

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	2024-06-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 43 21 2
Unit cell lengths	60.220, 60.220, 214.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.060 - 1.450
R-factor	0.174
Rwork	0.173
R-free	0.19320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.075
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]	46.060		1.540
High resolution limit [Å]	1.450	4.330	1.450
Rmerge	0.071	0.024	1.172
Rmeas	0.075	0.025	1.225
Total number of observations	810622
Number of reflections	71207	2966	11303
<I/σ(I)>	20.71	80.33	2.13
Completeness [%]	100.0
CC(1/2)	1.000	1.000	0.789

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