6LFB

E. coli Thioesterase I mutant DG

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2018-07-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 43 21 2
Unit cell lengths	50.786, 50.786, 168.376
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.690 - 1.990
R-factor	0.22843
Rwork	0.227
R-free	0.25629
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1u8u
RMSD bond length	0.009
RMSD bond angle	1.285
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.690	2.090
High resolution limit [Å]	1.990	1.990
Rmerge	0.067	0.882
Rmeas	0.071	0.940
Rpim	0.024	0.323
Number of reflections	14995	1816
<I/σ(I)>	20.4	2.6
Completeness [%]	93.1
Redundancy	15.1
CC(1/2)	0.997	0.896

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Bis-Tris, PEG 3350