3H0J

Crystal structure of the carboxyltransferase domain of acetyl-coenzyme A carboxylase in complex with compound 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-D
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2005-07-27
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	246.736, 122.865, 145.885
Unit cell angles	90.00, 93.92, 90.00

Refinement procedure

Resolution	51.250 - 2.800
Rwork	0.228
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
Data scaling software	d*TREK
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	51.250	51.250	2.900
High resolution limit [Å]	2.800	6.030	2.800
Rmerge	0.087	0.039	0.311
Total number of observations		39926	37718
Number of reflections	106688
<I/σ(I)>		24	3.9
Completeness [%]	99.7	98.7	98.3
Redundancy	3.67	3.59	3.59

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	298	0.1 M Na citrate, pH 5.5, 200 mM NaCl, 8% PEG8000, 10% glycerol, vapor diffusion, temperature 298K