5CTE

Humanized yeast ACC carboxyltransferase domain bound to 2,2-dimethylpropyl (1S)-1-methyl-8-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-30
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97950
Spacegroup name	P 21 21 21
Unit cell lengths	94.340, 138.120, 185.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.050 - 2.340
R-factor	0.1866
Rwork	0.185
R-free	0.21670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.120
Data scaling software	HKL-2000
Refinement software	BUSTER-TNT (BUSTER 2.11.6)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.420
High resolution limit [Å]	2.340	5.040	2.340
Rmerge	0.091	0.036	0.602
Total number of observations	650391
Number of reflections	94999
<I/σ(I)>	8.5
Completeness [%]	92.0	99.8	59.6
Redundancy	6.8	7.1	4.5

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