7HOL

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1619958679

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	42.551, 42.551, 216.797
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.670 - 1.320
R-factor	0.2195
Rwork	0.219
R-free	0.23680
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]	36.670	1.340
High resolution limit [Å]	1.320	1.320
Rmerge	0.064	6.208
Rmeas	0.066	6.542
Rpim	0.013	1.978
Total number of observations	1044637	20054
Number of reflections	47939	2030
<I/σ(I)>	16.3	0.2
Completeness [%]	98.9
Redundancy	21.8	9.9
CC(1/2)	0.999	0.319

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)