5T06

Crystal structure of a putative acyl-CoA thioesterase EC709/ECK0725 from Escherichia coli in complex with Hexanoyl-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	63.747, 96.772, 97.610
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.782 - 1.898
R-factor	0.174
Rwork	0.172
R-free	0.21260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1s5u
RMSD bond length	0.007
RMSD bond angle	1.104
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]	28.782	30.000	1.930
High resolution limit [Å]	1.898	5.150	1.900
Rmerge	0.077	0.056	0.615
Number of reflections	48124
<I/σ(I)>	8.6
Completeness [%]	99.3	99.4	98.8
Redundancy	6.2	5.6	6.2
CC(1/2)		0.996	0.846

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	20% PEG3350, 0.2M Ammonium Citrate, 10mM HexanoilcoA