6LFC

E. coli Thioesterase I mutant DG

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2018-07-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	73.932, 118.227, 121.286
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.000 - 2.700
R-factor	0.228
Rwork	0.227
R-free	0.26100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1u8u
RMSD bond length	0.010
RMSD bond angle	1.446
Data reduction software	xia2
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	REFMAC (v1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.130	2.840
High resolution limit [Å]	2.700	2.700
Rmerge	0.120	1.280
Rmeas	0.128	1.379
Rpim	0.050	0.512
Number of reflections	30085	4352
<I/σ(I)>	14.9
Completeness [%]	99.9
Redundancy	12.8
CC(1/2)	0.999	0.836

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	ammonium iodine, peg 3350