2EFJ

The structure of 1,7 dimethylxanthine methyltransferase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2005-11-01
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9393
Spacegroup name	C 2 2 21
Unit cell lengths	50.160, 105.630, 140.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.000
Rwork	0.220
R-free	0.27600
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	1.564
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHARP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.100
High resolution limit [Å]	2.000	2.000
Rmerge	0.053	0.502
Number of reflections	25506
<I/σ(I)>	15.6	3.2
Completeness [%]	97.2	90.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	23-28% PEG 3350, 200mM Li2SO4, 100mM Tris-HCl, 2mM DTT, 1mM SAH, 1mM Theobromine, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K