2F0X

Crystal structure and function of human thioesterase superfamily member 2(THEM2)

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	BSRF BEAMLINE 3W1A
Synchrotron site	BSRF
Beamline	3W1A
Temperature [K]	193
Detector technology	CCD
Collection date	2005-01-15
Detector	MARRESEARCH
Wavelength(s)	0.95, 0.979
Spacegroup name	C 1 2 1
Unit cell lengths	131.937, 122.076, 90.977
Unit cell angles	90.00, 123.90, 90.00

Refinement procedure

Resolution	47.470 - 2.300
R-factor	0.219
Rwork	0.216
R-free	0.24700
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELX
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.350
High resolution limit [Å]	2.300	2.300
Rmerge	0.096	0.343
Number of reflections	52679
Completeness [%]	100.0	100
Redundancy	7.8	7.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	277	0.1M (NH4)2So4, 14-16% PEG2000, 0.1M NaAc-HAc pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 277K
1	VAPOR DIFFUSION, HANGING DROP	4.8	277	0.1M (NH4)2So4, 14-16% PEG2000, 0.1M NaAc-HAc pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 277K