7ZPF

Three-dimensional structure of AIP56, a short-trip single chain AB toxin from Photobacterium damselae subsp. piscicida.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-05-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.972
Spacegroup name	P 1 21 1
Unit cell lengths	72.129, 193.850, 91.616
Unit cell angles	90.00, 113.24, 90.00

Refinement procedure

Resolution	46.280 - 2.540
R-factor	0.2417
Rwork	0.240
R-free	0.28230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold2
RMSD bond length	0.009
RMSD bond angle	0.960
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.280	2.780
High resolution limit [Å]	2.540	2.540
Rmerge	0.163	1.036
Rmeas	0.182	1.158
Rpim	0.081	0.509
Number of reflections	52848	2640
<I/σ(I)>	6.7
Completeness [%]	93.4
Redundancy	5
CC(1/2)	0.992	0.488

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	400 mM sodium acetate, 100 mM Tris pH 8.5, 15 % PEG 4K, 10 mM Taurine