6NP1

Product state mimicry leads to aminoglycoside discrimination in an antibiotic acetyltransferase

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	2018-03-13
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	85.349, 86.576, 50.352
Unit cell angles	90.00, 118.92, 90.00

Refinement procedure

Resolution	43.287 - 1.600
R-factor	0.2085
Rwork	0.207
R-free	0.23790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6bc6
RMSD bond length	0.012
RMSD bond angle	1.150
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.640
High resolution limit [Å]	1.600	3.950	1.600
Rmerge	0.091	0.073	0.311
Rmeas	0.109	0.089	0.371
Rpim	0.060	0.050	0.201
Total number of observations	133616
Number of reflections	41106	2506	2811
<I/σ(I)>	11.3
Completeness [%]	97.7	87.7	99.9
Redundancy	3.3	3	3.3
CC(1/2)		0.984	0.902

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		279	15-20% polyethylene glycol (PEG) 8000,0.1 M Tris, pH=8.5 and 0.3 M MgCl2.