6GTP

Structure of the AtaT Y144F mutant toxin

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	2017-07-22
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9801
Spacegroup name	P 65 2 2
Unit cell lengths	58.102, 58.102, 216.685
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.010 - 2.500
R-factor	0.199
Rwork	0.196
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fvj
RMSD bond length	0.010
RMSD bond angle	1.270
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.010	2.550
High resolution limit [Å]	2.490	2.510
Rmerge	0.056	1.520
Number of reflections	8089
<I/σ(I)>	12.2
Completeness [%]	100.0	100
Redundancy	8.6
CC(1/2)	1.000	0.448

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	298	0.1 M calcium acetate hydrate, 0.1 M sodium acetate, 10%(w/v) PEG 4000