3STU

Crystal Structure of tomato Methylketone Synthase I complexed with methyl-3-hydroxydodecanoate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2005-05-31
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	48.197, 105.716, 59.888
Unit cell angles	90.00, 96.51, 90.00

Refinement procedure

Resolution	39.500 - 1.930
R-factor	0.2163
Rwork	0.215
R-free	0.24230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7yas
RMSD bond length	0.008
RMSD bond angle	1.042
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.500	50.000	1.970
High resolution limit [Å]	1.930	4.760	1.930
Rmerge	0.063	0.048	0.499
Number of reflections	43407
<I/σ(I)>	24.7
Completeness [%]	97.8	99.6	98.7
Redundancy	3.7	3.7	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	0.1M PIPES-Na+, 22% (w/v) PEG 8000, 0.3M NaBr, 2mM dithiothreitol, 2 hr soak in 1mM methyl-3-hydroxydodecanoate, pH 6.5, vapor diffusion, hanging drop, temperature 277K