6KJR

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	2017-06-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 4 21 2
Unit cell lengths	117.947, 117.947, 52.222
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.751 - 2.361
R-factor	0.1899
Rwork	0.184
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kjh
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	117.950	117.950	2.420
High resolution limit [Å]	2.360	10.560	2.360
Rmerge	0.156	0.061	0.676
Rmeas	0.162	0.064	0.701
Rpim	0.043	0.019	0.185
Total number of observations	218410	2160	16127
Number of reflections	15701	218	1132
<I/σ(I)>	18.7	33.4	5.2
Completeness [%]	100.0	98.6	100
Redundancy	13.9	9.9	14.2
CC(1/2)	0.995	0.996	0.942

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