7H2O

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z234898257

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	2023-04-21
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 43 2 2
Unit cell lengths	42.593, 42.593, 216.311
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.080 - 1.707
R-factor	0.2243
Rwork	0.222
R-free	0.25980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.990
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]	54.080	1.800
High resolution limit [Å]	1.710	1.710
Rmerge	0.157	3.633
Rmeas	0.162	3.773
Rpim	0.039	0.966
Total number of observations	315514	38042
Number of reflections	22283	3041
<I/σ(I)>	8.8	0.8
Completeness [%]	97.5
Redundancy	14.2	12.5
CC(1/2)	0.998	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)