3H0Q

Crystal structure of the carboxyltransferase domain of acetyl-coenzyme A carboxylase in complex with compound 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Detector technology	CCD
Detector	ADSC QUANTUM 4
Spacegroup name	C 1 2 1
Unit cell lengths	246.953, 124.248, 145.271
Unit cell angles	90.00, 94.23, 90.00

Refinement procedure

Resolution	48.720 - 2.500
Rwork	0.205
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.720	50.000	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.129	0.074	0.402
Number of reflections	146153
<I/σ(I)>	7.58
Completeness [%]	98.9	98.9	98.4
Redundancy	3.8	3.8	3.8

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