7H25

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1198158918

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	42.555, 42.555, 216.511
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.110 - 1.564
R-factor	0.2281
Rwork	0.226
R-free	0.26450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.030
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (14-JUN-2023))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.670	1.590
High resolution limit [Å]	1.560	1.560
Rmerge	0.115
Rmeas	0.118	10.520
Rpim	0.024	2.245
Total number of observations	749691	31744
Number of reflections	29815	1464
<I/σ(I)>	8.2	0.1
Completeness [%]	100.0
Redundancy	25.1	21.7
CC(1/2)	0.999	0.469

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)