3C3Y

Crystal Structure of PFOMT, Phenylpropanoid and Flavonoid O-methyltransferase from M. crystallinum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MPG/DESY, HAMBURG BEAMLINE BW6
Synchrotron site	MPG/DESY, HAMBURG
Beamline	BW6
Temperature [K]	100
Detector technology	CCD
Collection date	2004-05-20
Detector	MARRESEARCH
Wavelength(s)	1.05
Spacegroup name	P 21 21 21
Unit cell lengths	48.890, 71.830, 128.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.270 - 1.371
R-factor	0.189
Rwork	0.187
R-free	0.22200
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.260
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELXD
Refinement software	REFMAC (5.4.0062)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000		1.450
High resolution limit [Å]	1.370	20.000	1.370
Rmerge	0.069		0.397
Number of reflections	94082		13991
<I/σ(I)>	11.88		3.9
Completeness [%]	98.4		94.7
Redundancy	4.677

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	20% PEG 4000, 0.2M CaCl2, 100mM HEPES/NaOH, pH 7.0, vapor diffusion, sitting drop, temperature 298K
1	VAPOR DIFFUSION, SITTING DROP	7	298	20% PEG 4000, 0.2M CaCl2, 100mM HEPES/NaOH, pH 7.0, vapor diffusion, sitting drop, temperature 298K