3BH3

Crystal structure of acetoacetate decarboxylase from Chromobacterium violaceum in complex with acetyl acetone Schiff base intermediate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12B
Synchrotron site	NSLS
Beamline	X12B
Temperature [K]	100
Detector technology	CCD
Collection date	2007-05-02
Detector	ADSC QUANTUM 4
Wavelength(s)	0.90000
Spacegroup name	H 3
Unit cell lengths	105.661, 105.661, 252.854
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.680 - 2.100
R-factor	0.19868
Rwork	0.196
R-free	0.25094
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.604
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC (5.2.0019)
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.065	0.529
Number of reflections	60919
<I/σ(I)>	17.4	2.8
Completeness [%]	99.6	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.7	281	0.5M Potassium phoshpate dibasic/Sodium phosphate monobasic, pH 7.7, VAPOR DIFFUSION, HANGING DROP, temperature 281K