5T07

Crystal structure of a putative acyl-CoA thioesterase EC709/ECK0725 from Escherichia coli in complex with Decanoyl-CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-14
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	63.923, 97.120, 97.696
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.017 - 1.717
R-factor	0.1731
Rwork	0.171
R-free	0.20350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1s5u
RMSD bond length	0.006
RMSD bond angle	0.960
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.017	30.000	1.750
High resolution limit [Å]	1.717	4.660	1.720
Rmerge	0.072	0.051	0.678
Number of reflections	65557
<I/σ(I)>	9.3
Completeness [%]	99.9	99.4	100
Redundancy	5.5	4.9	5.6
CC(1/2)		0.996	0.813

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	20% PEG 3350, 0.2M Ammonium Citrate, 10mM DecanoilcoA