6VFN

Crystal structure of SpeG allosteric polyamine acetyltransferase from Bacillus thuringiensis in complex with spermine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	100.648, 125.595, 101.021
Unit cell angles	90.00, 106.50, 90.00

Refinement procedure

Resolution	29.869 - 2.500
R-factor	0.2272
Rwork	0.226
R-free	0.25220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wr7
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (refinement version: 1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.870	29.870	2.550
High resolution limit [Å]	2.500	12.990	2.500
Rmerge	0.125	0.049	0.995
Rmeas	0.138	0.054	1.092
Rpim	0.056	0.022	0.446
Total number of observations	488797	3535	27196
Number of reflections	83267	582	4568
<I/σ(I)>	10.4	29.8	1.9
Completeness [%]	99.9	92.1	100
Redundancy	5.9	6.1	6
CC(1/2)	0.995	0.996	0.662

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	30% ethanol