1NDI

Carnitine Acetyltransferase in complex with CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	100
Detector technology	CCD
Collection date	2002-10-06
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9790
Spacegroup name	C 1 2 1
Unit cell lengths	162.260, 92.050, 122.900
Unit cell angles	90.00, 128.98, 90.00

Refinement procedure

Resolution	30.000 - 2.300
R-factor	0.27 *
Rwork	0.270
R-free	0.36300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ID 1NDB
RMSD bond length	0.009
RMSD bond angle	22.700 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	COMO
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.440
High resolution limit [Å]	2.300	2.300
Rmerge	0.088 *	0.261 *
Total number of observations	135285 *
Number of reflections	53398
Completeness [%]	85.0 *	75

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8 *	4 *	100mM HEPES, 10%PEG 3350, 1mM AcetylCoA, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	Tris	100 (mM)	pH8.0
2	1	reservoir	PEG3350	12 (%(w/v))
3	1	drop	protein	16 (mg/ml)
4	1	drop	carnitine	0.6 (mM)