6KJP

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	CCD
Collection date	2017-04-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 4 21 2
Unit cell lengths	119.640, 119.640, 51.780
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.780 - 2.060
R-factor	0.2083
Rwork	0.203
R-free	0.25930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kjh
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.5.15)
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	84.600	84.600	2.120
High resolution limit [Å]	2.060	8.980	2.060
Rmerge	0.192	0.099	1.550
Rmeas	0.209	0.104	1.714
Rpim	0.078	0.031	0.711
Total number of observations	128937	3905	7158
Number of reflections	20392	354	1391
<I/σ(I)>	7.2	18.2	1.2
Completeness [%]	86.1	99.2	78
Redundancy	6.3	11	5.1
CC(1/2)	0.978	0.991	0.287

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