6EOW

Structure of Raspberry Ketone Synthase with Hydroxybenzalacetone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-08-15
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97936
Spacegroup name	P 1
Unit cell lengths	49.038, 81.733, 93.046
Unit cell angles	77.68, 85.13, 72.70

Refinement procedure

Resolution	29.110 - 1.800
R-factor	0.1627
Rwork	0.162
R-free	0.18720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hfj
RMSD bond length	0.011
RMSD bond angle	1.576
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.110	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.037	0.145
Rmeas		0.206
Number of reflections	121687
<I/σ(I)>	18.8	6.5
Completeness [%]	97.4	96
Redundancy	3.5	3.6
CC(1/2)		0.965

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.1 M MES/imidazole pH 6.3, 11% (w/v) PEG 550 MME and 5% (w/v) PEG 20K, 20 mM of amino acid mixture