4XJV

Crystal structure of human thioesterase 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-01-24
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54
Spacegroup name	I 4 2 2
Unit cell lengths	96.070, 96.070, 159.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.817 - 2.800
R-factor	0.2969
Rwork	0.294
R-free	0.34490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3flb
RMSD bond length	0.003
RMSD bond angle	0.725
Data reduction software	d*TREK (9.9.9.1L)
Data scaling software	d*TREK (9.9.9.1L)
Phasing software	PHENIX (1.9-1692)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	24.817	67.930	2.900
High resolution limit [Å]	2.800	6.030	2.800
Rmerge	0.087	0.031	0.487
Total number of observations	113166	11419	11380
Number of reflections	9601
<I/σ(I)>	12.8	39.1	2.9
Completeness [%]	99.9	99.3	100
Redundancy	11.7	10.79	11.82

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	298	Rod-shaped crystals of TE2 (10 mg/ml with 10 mM fresh DTT) were grown using the vapor diffusion method at 25 C, using a 1:1 drop to well ratio. The well solutions contained 1.64 M NaH2PO4, 0.42 M K2HPO4 and 50 mM HEPES. Crystals were cryoprotected by transfer to paratone.