1TBU

Crystal structure of N-terminal domain of yeast peroxisomal thioesterase-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X9B
Synchrotron site	NSLS
Beamline	X9B
Temperature [K]	120
Detector technology	CCD
Collection date	2001-08-02
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9149
Spacegroup name	P 31 2 1
Unit cell lengths	80.261, 80.261, 137.079
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	12.000 - 2.200
R-factor	0.21609
Rwork	0.215
R-free	0.26030
Structure solution method	SIRAS
RMSD bond length	0.019
RMSD bond angle	1.835
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	SHELXD
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.058	0.225
Number of reflections	26378
<I/σ(I)>	21.9	2.8
Completeness [%]		99.8
Redundancy	4.2	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	294	1.5 M sodium formate, 0.1 M sodium citrate buffer, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K