7H1I

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z336080990

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	2023-03-11
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 43 2 2
Unit cell lengths	42.574, 42.574, 216.525
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.020 - 1.414
R-factor	0.2226
Rwork	0.221
R-free	0.24680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.070
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]	72.170	1.430
High resolution limit [Å]	1.410	1.410
Rmerge	0.067	9.615
Rmeas	0.069	9.920
Rpim	0.014	2.416
Total number of observations	943402	32071
Number of reflections	39982	1941
<I/σ(I)>	13.7	0.1
Completeness [%]	100.0
Redundancy	23.6	16.5
CC(1/2)	0.999	0.457

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)