5CTB

Humanized yeast ACC carboxyltransferase domain bound to 6,7-dimethyl-1'-[(7-methyl-1H-indazol-5-yl)carbonyl]spiro[chromene-2,4'-piperidin]-4(3H)-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2006-10-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	245.853, 124.381, 145.674
Unit cell angles	90.00, 94.39, 90.00

Refinement procedure

Resolution	19.660 - 2.400
R-factor	0.175
Rwork	0.172
R-free	0.19930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.120
Data scaling software	SCALA (3.2.19)
Refinement software	BUSTER-TNT (BUSTER 2.11.6)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.936	39.936	2.530
High resolution limit [Å]	2.200	7.590	2.400
Rmerge	0.085	0.038	0.668
Rmeas	0.100
Rpim	0.053	0.024	0.466
Total number of observations	583810	16313	65607
Number of reflections	167944
<I/σ(I)>	12.8	34.6	1.7
Completeness [%]	98.5	87.6	92.7
Redundancy	3.5	3.4	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	100 mM sodium citrate, 12% w/v PEG8000, 150 mM lithium sulfate, 7.5% v/v glycerol, pH 5.5