4WYO

Crystal structure of human-yeast chimera acetyl coA carboxylase CT domain bound to Compound 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-04
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	94.394, 137.788, 184.648
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.310 - 2.890
R-factor	0.1571
Rwork	0.154
R-free	0.20700
RMSD bond length	0.010
RMSD bond angle	1.190
Data scaling software	SCALA (3.3.9)
Refinement software	BUSTER-TNT (BUSTER 2.9.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.310	137.788	3.040
High resolution limit [Å]	2.887	9.130	2.890
Rmerge		0.027	0.489
Rmeas	0.140
Rpim	0.058	0.013	0.249
Total number of observations	262227	8500	38678
Number of reflections	48997
<I/σ(I)>	12.5	37.8	3.2
Completeness [%]	90.2	84.3	92.6
Redundancy	5.4	5.4	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	100 mM NaCitrate, 12%(w/v) PEG8000, 150 mM LiSO4, 7.5% (v/v) glycerol, pH 5.5