7DXO

The mutant of bifunctional thioesterase catalyzing epimerization and cyclization

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-01-06
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.540562
Spacegroup name	C 2 2 21
Unit cell lengths	67.959, 117.582, 210.397
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	5.220 - 2.400
R-factor	0.2263
Rwork	0.223
R-free	0.28010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7crn
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.130	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.126	0.234
Number of reflections	33187	3325
<I/σ(I)>	25.37
Completeness [%]	99.1
Redundancy	11.9

Crystallization Conditions

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