8BO1

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 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.89260
Spacegroup name	P 1 21 1
Unit cell lengths	75.500, 132.169, 96.027
Unit cell angles	90.00, 110.80, 90.00

Refinement procedure

Resolution	48.240 - 2.501
R-factor	0.1927
Rwork	0.191
R-free	0.23130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2pav
RMSD bond length	0.008
RMSD bond angle	0.980
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]	48.240	2.701
High resolution limit [Å]	2.501	2.501
Rmerge	0.154	4.021
Rmeas	0.157	4.087
Rpim	0.029	0.734
Number of reflections	45059	2239
<I/σ(I)>	16.2	1
Completeness [%]	93.7
Redundancy	28.6
CC(1/2)	1.000	0.575

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	26 % peg 3350, 26 % Glycerol, 30 mM LiSO4, 0.1M TrisHCl pH8.5, 3 % Dioxane,