6KJH

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]	77
Detector technology	CCD
Collection date	2016-12-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 4 21 2
Unit cell lengths	118.476, 118.476, 51.874
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.238 - 1.680
R-factor	0.1656
Rwork	0.164
R-free	0.18920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ivi
Data reduction software	XDS
Data scaling software	Aimless (0.5.29)
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	118.480	118.480	1.720
High resolution limit [Å]	1.680	7.510	1.680
Rmerge	0.157	0.056	1.018
Rmeas	0.163	0.058	1.075
Rpim	0.044	0.017	0.343
Total number of observations	568360	6189	29005
Number of reflections	42566	572	3021
<I/σ(I)>	13.1	31.7	2.2
Completeness [%]	99.8	99.7	97.5
Redundancy	13.4	10.8	9.6
CC(1/2)	0.998	0.998	0.759

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	1.8 M ammonium sulfate, 0.1 M Bis-Tris, pH 6.3