5JE1

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2011-12-16
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	68.699, 45.567, 74.907
Unit cell angles	90.00, 98.98, 90.00

Refinement procedure

Resolution	38.799 - 1.950
R-factor	0.1491
Rwork	0.146
R-free	0.20620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Burkholderia glumae ToxA with bound SAH and 1 6-didemethyltoxoflavin
RMSD bond length	0.007
RMSD bond angle	0.858
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]	38.800	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.103	0.523
Number of reflections	32328
<I/σ(I)>	12.2	2.5
Completeness [%]	95.7	83.1
Redundancy	2.8	2.3

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