5JE5

Crystal structure of Burkholderia glumae ToxA with bound S-adenosylhomocysteine (SAH) and 1-demethyltoxoflavin

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 32
Unit cell lengths	45.539, 45.539, 96.225
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	18.567 - 1.564
R-factor	0.1456
Rwork	0.144
R-free	0.16990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Burkholderia glumae ToxA with bound SAH and 1 6-didemethyltoxoflavin
RMSD bond length	0.009
RMSD bond angle	1.097
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]	18.600	1.620
High resolution limit [Å]	1.560	1.560
Rmerge	0.036	0.169
Number of reflections	31081
<I/σ(I)>	22	5.5
Completeness [%]	97.9	89.2
Redundancy	2.4	1.9

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 2 mM 1-demethyltoxoflavin