6I72

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

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	66.258, 87.728, 147.475
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.360 - 1.500
R-factor	0.1524
Rwork	0.152
R-free	0.17300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6i73
RMSD bond length	0.012
RMSD bond angle	1.692
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]	29.360	29.360	1.600
High resolution limit [Å]	1.500	10.000	1.500
Rmerge	0.070	0.029	0.969
Rmeas	0.074	0.032	1.025
Total number of observations	1263944
Number of reflections	136500	503	23570
<I/σ(I)>	19.55	39.85	2.38
Completeness [%]	99.0	91	98.1
Redundancy	9.26	5.324	9.463
CC(1/2)	0.999	0.999	0.793

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