7H29

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1269184613

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	42.780, 42.780, 217.389
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.350 - 1.770
R-factor	0.2434
Rwork	0.241
R-free	0.28670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.000
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]	72.450	1.800
High resolution limit [Å]	1.770	1.770
Rmerge	0.143	3.775
Rmeas	0.146	3.856
Rpim	0.029	0.781
Total number of observations	529089	26269
Number of reflections	20905	1093
<I/σ(I)>	8.1	0.3
Completeness [%]	99.7
Redundancy	25.3	24
CC(1/2)	0.998	0.341

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)