7CRN

The Functional Characterization and Crystal Structure of the Bifunctional Thioesterase Catalyzing Epimerization and Cyclization

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97915
Spacegroup name	C 2 2 21
Unit cell lengths	68.132, 117.665, 209.793
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.970 - 2.260
R-factor	0.1792
Rwork	0.178
R-free	0.20610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tej
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.970	2.330
High resolution limit [Å]	2.257	2.257
Rmerge	0.089	0.480
Number of reflections	38795	1873
<I/σ(I)>	42.8
Completeness [%]	98.7
Redundancy	7.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	60% Tacsimate, pH 7.0