5JDY

Crystal structure of Burkholderia glumae ToxA Y7F mutant with bound S-adenosylhomocysteine (SAH) and toxoflavin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-20
Detector	ADSC QUANTUM 210
Wavelength(s)	0.97670
Spacegroup name	P 1 21 1
Unit cell lengths	45.185, 71.170, 78.151
Unit cell angles	90.00, 100.75, 90.00

Refinement procedure

Resolution	19.764 - 1.770
R-factor	0.15
Rwork	0.148
R-free	0.19400
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	Burkholderia glumae ToxA Y7F mutant with bound SAH
RMSD bond length	0.008
RMSD bond angle	0.923
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.10-2155-000))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.800	1.830
High resolution limit [Å]	1.770	1.770
Rmerge	0.063	0.164
Number of reflections	46227
<I/σ(I)>	14.4	4.7
Completeness [%]	97.2	92.3
Redundancy	2.8	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	18 - 23% polyethylene glycol monomethyl ether 2000, 100 mM Tris, pH 6.1 - 6.8, 6 mM SAH, and 1 mM toxoflavin