5UFM

Crystal structure of Burkholderia thailandensis 1,6-didemethyltoxoflavin-N1-methyltransferase with bound 1,6-didemethyltoxoflavin and S-adenosylhomocysteine

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	2013-02-26
Detector	ADSC QUANTUM 210
Wavelength(s)	0.97590
Spacegroup name	P 61
Unit cell lengths	112.698, 112.698, 78.367
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.000 - 1.770
R-factor	0.1537
Rwork	0.152
R-free	0.18400
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.881
Refinement software	PHENIX ((1.11.1_2575: 000))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.000	1.830
High resolution limit [Å]	1.770	1.770
Rmerge	0.058	0.380
Number of reflections	54274
<I/σ(I)>	12.6	2.6
Completeness [%]	98.1	85.9
Redundancy	3.4	3
CC(1/2)		0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.4	295	100 mM HEPES, pH 6.0 - 7.0, 1.0 - 2.0 M ammonium sulfate, and 1 mM S-adenosylhomocysteine. 1,6-didemethyltoxoflavin (25 mM), S-adenosylhomocysteine (6 mM), and dithiothreitol (5 mM) were added during crystal soak experiment.