6KJQ

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	2017-04-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 4 21 2
Unit cell lengths	116.240, 116.240, 50.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.873 - 2.350
R-factor	0.1874
Rwork	0.182
R-free	0.24000
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]	46.120	46.120	2.430
High resolution limit [Å]	2.350	9.100	2.350
Rmerge	0.128	0.076	0.519
Rmeas	0.135	0.080	0.550
Rpim	0.041	0.024	0.178
Total number of observations	148709	3436	12874
Number of reflections	14362	316	1332
<I/σ(I)>	11.8	22.5	4.5
Completeness [%]	96.6	99.5	93.9
Redundancy	10.4	10.9	9.7
CC(1/2)	0.995	0.996	0.796

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