7H2I

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1587220559

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	42.503, 42.503, 217.147
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.090 - 1.320
R-factor	0.2225
Rwork	0.221
R-free	0.24360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.120
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]	72.370	1.340
High resolution limit [Å]	1.320	1.320
Rmerge	0.079	6.564
Rmeas	0.081	6.982
Rpim	0.017	2.316
Total number of observations	1043426	19571
Number of reflections	48578	2313
<I/σ(I)>	14.4	0.1
Completeness [%]	99.9
Redundancy	21.5	8.5
CC(1/2)	0.999	0.308

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)