6MB9

Ternary (neomycin/CoA) structure of AAC-IIIb

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.987
Spacegroup name	P 1
Unit cell lengths	66.043, 69.168, 69.837
Unit cell angles	88.80, 64.36, 80.53

Refinement procedure

Resolution	48.800 - 2.500
R-factor	0.2001
Rwork	0.199
R-free	0.22650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6bc3
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.079	0.038	0.323
Rmeas	0.108	0.050	0.440
Rpim	0.073	0.033	0.298
Total number of observations	72266
Number of reflections	37666	3826	3710
<I/σ(I)>	4.9
Completeness [%]	97.7	99	96.5
Redundancy	1.9	2	1.8
CC(1/2)		0.996	0.798

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	14-22% PEG 3350 and 0.1-0.4M sodium thiocyanate