6KJT

Functional and structural insights into the unusual oxyanion hole-like geometry in macrolactin acyltransferase selective for dicarboxylic acyl donors

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	2018-12-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	128.431, 132.422, 110.820
Unit cell angles	90.00, 117.34, 90.00

Refinement procedure

Resolution	57.040 - 2.113
R-factor	0.1648
Rwork	0.162
R-free	0.21530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kjh
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	57.043	57.040	2.230
High resolution limit [Å]	2.110	6.680	2.110
Rmerge	0.095	0.047	0.466
Rmeas	0.113	0.056	0.556
Rpim	0.060	0.029	0.299
Total number of observations		10559	44144
Number of reflections	88701	3006	13147
<I/σ(I)>	7.4	15	2.5
Completeness [%]	94.3	98.6	95.8
Redundancy	3.5	3.5	3.4
CC(1/2)	0.995	0.994	0.858

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	10 % Tacsimate, pH 6.0, and 26 % PEG3350