7H2L

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z19755216

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	2023-03-28
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 43 2 2
Unit cell lengths	42.441, 42.441, 217.401
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.770 - 1.366
R-factor	0.2216
Rwork	0.221
R-free	0.23800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.130
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]	36.630	1.380
High resolution limit [Å]	1.360	1.360
Rmerge	0.057	6.795
Rmeas	0.058	7.089
Rpim	0.012	1.992
Total number of observations	1002660	26313
Number of reflections	44317	2122
<I/σ(I)>	17.4	0.1
Completeness [%]	100.0
Redundancy	22.6	12.4
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)