7IAU

Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102654 from ECBL-96

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	2024-06-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 43 21 2
Unit cell lengths	60.330, 60.330, 214.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.660 - 1.700
R-factor	0.2055
Rwork	0.204
R-free	0.23640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.155
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]	42.660		1.800
High resolution limit [Å]	1.700	5.070	1.700
Rmerge	0.105	0.046	1.265
Rmeas	0.111	0.049	1.348
Total number of observations	375238
Number of reflections	42786	1902	6153
<I/σ(I)>	13.27	38.59	1.48
Completeness [%]	95.3
CC(1/2)	0.998	0.999	0.624

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