7H1X

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z53833304

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-23
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 43 2 2
Unit cell lengths	42.527, 42.527, 217.341
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.350 - 1.398
R-factor	0.2217
Rwork	0.220
R-free	0.25010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.050
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (26-JUL-2023))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.490	1.410
High resolution limit [Å]	1.390	1.390
Rmerge	0.061	7.677
Rmeas	0.062	7.934
Rpim	0.013	1.983
Total number of observations	971377	31814
Number of reflections	41794	2017
<I/σ(I)>	16.1	0.1
Completeness [%]	100.0
Redundancy	23.2	15.8
CC(1/2)	0.999	0.409

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.8	298	30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)