1EI9

CRYSTAL STRUCTURE OF PALMITOYL PROTEIN THIOESTERASE 1

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F2
Synchrotron site	CHESS
Beamline	F2
Temperature [K]	200
Detector technology	CCD
Collection date	1998-12-06
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9791,0.9789,0.9364
Spacegroup name	P 41 2 2
Unit cell lengths	69.350, 69.350, 128.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.250
R-factor	0.249
Rwork	0.241
R-free	0.29700
Structure solution method	MAD
RMSD bond length	0.008
RMSD bond angle	24.000 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.900 *	2.330
High resolution limit [Å]	2.250	2.250
Rmerge	0.055 *	0.164 *
Total number of observations	109210 *
Number of reflections	14788 *
<I/σ(I)>	18.6
Completeness [%]	94.8 *	91.4 *
Redundancy	5.2	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7 *	298	55% Polypropylene Glycol 400, 0.1 M Bis-Tris pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K
1	VAPOR DIFFUSION, SITTING DROP	7 *	298	55% Polypropylene Glycol 400, 0.1 M Bis-Tris pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystallization Reagents in Literatures

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