7H2A

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1269220427

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	2023-03-22
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 43 2 2
Unit cell lengths	42.605, 42.605, 217.312
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.090 - 1.709
R-factor	0.2362
Rwork	0.234
R-free	0.27660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.980
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]	108.630	1.740
High resolution limit [Å]	1.710	1.710
Rmerge	0.135
Rmeas	0.138	11.253
Rpim	0.028	2.211
Total number of observations	579941	30326
Number of reflections	22966	1177
<I/σ(I)>	9.6	0.2
Completeness [%]	99.9
Redundancy	25.3	25.8
CC(1/2)	0.999	0.286

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)