6I73

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

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	66.376, 87.655, 146.814
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.310 - 1.350
R-factor	0.1222
Rwork	0.122
R-free	0.14800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kyw
RMSD bond length	0.012
RMSD bond angle	1.678
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]	29.310	29.310	1.450
High resolution limit [Å]	1.350	10.000	1.350
Rmerge	0.090	0.030	0.882
Rmeas	0.096	0.033	0.950
Number of reflections	187792	516	35880
<I/σ(I)>	15.37	39.98	2.15
Completeness [%]	100.0	93.6	99.9
Redundancy	8.82	5.934	7.373
CC(1/2)	0.999	0.999	0.691

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.4-0.6 M Ammonium sulfate, 1 M Lithium sulfate, 0.1 M Sodium malonate