6KJJ

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	2017-06-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 4 21 2
Unit cell lengths	117.988, 117.988, 52.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.165 - 2.492
R-factor	0.2078
Rwork	0.203
R-free	0.25270
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]	117.990	117.990	2.560
High resolution limit [Å]	2.490	11.150	2.490
Rmerge	0.098	0.054	0.343
Rmeas	0.102	0.057	0.356
Rpim	0.028	0.017	0.093
Total number of observations	184221	1826	13690
Number of reflections	13437	190	946
<I/σ(I)>	22.5	32.2	9.1
Completeness [%]	99.9	97.1	100
Redundancy	13.7	9.6	14.5
CC(1/2)	0.998	0.998	0.982

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M ammonium sulfate, 0.1 M Bis-Tris, pH 5.3, 25 % PEG3350