5JE3

Crystal structure of Burkholderia glumae ToxA Y7A mutant with bound S-adenosylhomocysteine (SAH)

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	2011-10-21
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	47.071, 67.265, 144.757
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.694 - 1.792
R-factor	0.1678
Rwork	0.166
R-free	0.21110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Burkholderia glumae ToxA with bound SAH and 1 6-didemethyltoxoflavin
RMSD bond length	0.008
RMSD bond angle	0.924
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]	33.700	1.870
High resolution limit [Å]	1.790	1.790
Rmerge	0.059	0.520
Number of reflections	43376
<I/σ(I)>	16.6	3.3
Completeness [%]	99.9	99.7
Redundancy	4.6	3.9

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, and 6 mM SAH