1EH5

CRYSTAL STRUCTURE OF PALMITOYL PROTEIN THIOESTERASE 1 COMPLEXED WITH PALMITATE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-D
Synchrotron site	APS
Beamline	14-BM-D
Temperature [K]	100
Detector technology	CCD
Collection date	1999-03-06
Detector	ADSC QUANTUM 4
Spacegroup name	P 41 2 2
Unit cell lengths	67.520, 67.520, 128.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.500
R-factor	0.226 *
Rwork	0.226
R-free	0.27000
Structure solution method	difference fourier
Starting model (for MR)	1ei9 (uncomplexed ppt1)
RMSD bond length	0.008
RMSD bond angle	1.400
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.200 *	2.640
High resolution limit [Å]	2.500	2.500
Rmerge	0.148	0.362
Total number of observations	113623 *
Number of reflections	10620 *
<I/σ(I)>	10.1
Completeness [%]	97.4 *	97.8
Redundancy	4.4	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7 *	293	55% Polypropylene Glycol 400, 100 mM Bis-Tris pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 20.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG400	55 (%)
2	1	reservoir	Bis-Tris	100 (mM)
3	1	drop	PPT1	12 (mg/ml)
4	1	drop	palmitoyl-CoA	2 (mg/ml)
5	1	drop	HEPES	20 (mM)
6	1	drop		150 (mM)