5JE0

Crystal structure of Burkholderia glumae ToxA with bound S-adenosylhomocysteine (SAH) and 1,6-didemethyltoxoflavin

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	2012-10-05
Detector	ADSC QUANTUM 210
Wavelength(s)	0.97590
Spacegroup name	P 21 21 21
Unit cell lengths	46.857, 78.558, 144.315
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.700 - 1.552
R-factor	0.2083
Rwork	0.206
R-free	0.24770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Burkholderia glumae ToxA
RMSD bond length	0.008
RMSD bond angle	0.976
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]	17.700	1.610
High resolution limit [Å]	1.550	1.550
Rmerge	0.081	0.456
Number of reflections	76116
<I/σ(I)>	10	3
Completeness [%]	98.0	100
Redundancy	4.2	4

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 10 mM 1,6-didemethyltoxoflavin