3HLK

Crystal structure of human mitochondrial acyl-CoA thioesterase (ACOT2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2007-12-14
Detector	ADSC QUANTUM 315
Spacegroup name	P 31 2 1
Unit cell lengths	124.557, 124.557, 131.950
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.100
R-factor	0.19641
Rwork	0.194
R-free	0.23635
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.249
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SnB (THEN SOLVE/RESOLVE)
Refinement software	REFMAC (5.2.0003)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.058	0.371
Number of reflections	67802
<I/σ(I)>	21.0148	3.799
Completeness [%]	99.2	100
Redundancy	5.6	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	300 mM ammonium citrate, 22% PEG3350, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K