8BR1

ExoY Nucleotidyl Cyclase domain from Vibrio nigripulchritudo MARTX toxin, bound to Latrunculin-B-ATP-Mg-actin, and 3'-DEOXYADENOSINE-5'-TRIPHOSPHATE and 2 Mg ions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9786
Spacegroup name	P 1 21 1
Unit cell lengths	76.116, 132.443, 96.396
Unit cell angles	90.00, 110.57, 90.00

Refinement procedure

Resolution	47.760 - 2.044
R-factor	0.1916
Rwork	0.190
R-free	0.22210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2pav
RMSD bond length	0.008
RMSD bond angle	0.930
Data reduction software	XDS (VERSION Feb 5, 2021 BUILT=20210323)
Data scaling software	Aimless (Version 0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	BUSTER (2.10.3 (20-MAY-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.760	2.210
High resolution limit [Å]	2.044	2.044
Rmerge	0.162	3.852
Number of reflections	86495	4319
<I/σ(I)>	14.1
Completeness [%]	84.3	28.5
Redundancy	32.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	26 % peg 3350, 26 % Glycerol, 30 mM LiSO4, 0.1M TrisHCl pH8.5, 3 % Dioxane,