7I22

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Amine4-Ac06

This is a non-PDB format compatible entry.

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	2023-10-11
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 43 2 2
Unit cell lengths	42.396, 42.396, 217.025
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.080 - 1.912
R-factor	0.25
Rwork	0.248
R-free	0.28620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.980
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (20-OCT-2021))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	216.780	1.950
High resolution limit [Å]	1.910	1.910
Rmerge	0.184	9.305
Rmeas	0.188	9.485
Rpim	0.037	1.818
Total number of observations	415382	27721
Number of reflections	16494	1027
<I/σ(I)>	8.5	0.1
Completeness [%]	99.7
Redundancy	25.2	27
CC(1/2)	0.999	0.414

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)