3STX

Crystal Structure of tomato Methylketone Synthase I H243A variant complexed with beta-ketoheptanoate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2007-08-25
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	48.237, 94.387, 60.077
Unit cell angles	90.00, 97.59, 90.00

Refinement procedure

Resolution	19.370 - 2.300
R-factor	0.2086
Rwork	0.205
R-free	0.27280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7yas
RMSD bond length	0.008
RMSD bond angle	1.111
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	CNS
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.600	2.400
High resolution limit [Å]	2.300	2.300
Rmerge	0.118	0.531
Number of reflections	21096	2668	2335
<I/σ(I)>	11.19	2.75
Completeness [%]	88.8	94.2
Redundancy	4.1	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	0.1M MOPSO-Na+, 15% (w/v) PEG 8000, 0.3M NaBr, 2mM dithiothreitol, overnight soak in 1mM beta-ketoheptanoate, pH 7.0, vapor diffusion, hanging drop, temperature 277K