6I71

Structure of Fragaria ananassa O-methyltransferase in complex with S-adenosylhomocysteine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.3
Synchrotron site	BESSY
Beamline	14.3
Temperature [K]	100
Detector technology	CCD
Collection date	2017-03-23
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.8943
Spacegroup name	P 21 21 21
Unit cell lengths	66.387, 87.772, 145.184
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.960 - 1.400
R-factor	0.1508
Rwork	0.150
R-free	0.16710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6i73
RMSD bond length	0.011
RMSD bond angle	1.593
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.960	29.960	1.500
High resolution limit [Å]	1.400	10.000	1.400
Rmerge	0.056	0.021	0.758
Rmeas	0.060	0.023	0.817
Total number of observations	1466233
Number of reflections	164879	507	28816
<I/σ(I)>	22.69	59.84	2.4
Completeness [%]	98.7	93.7	93.2
Redundancy	8.893	5.781	7.188
CC(1/2)	1.000	0.999	0.763

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.5-1 M Ammonium sulfate, 1 M Lithium sulfate, 0.1 M Sodium malonate