9MGS

Structure of aminoglycoside acetyltransferase AAC(3)-Ia in complex with sisomicin and CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9537
Spacegroup name	P 43 21 2
Unit cell lengths	57.213, 57.213, 125.238
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.100
R-factor	0.2316
Rwork	0.229
R-free	0.27394
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	2.012
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.180
High resolution limit [Å]	2.100	2.100
Number of reflections	10939	1244
<I/σ(I)>	14.1	1.2
Completeness [%]	85.1
Redundancy	21.1
CC(1/2)	0.992	0.970

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	10 mg/mL AAC(3)-Ia with a 10x molar excess of gentamicin and CoASH in 0.1 M Tris Ph 8.5, 0.05 M MgCl2, 20% EtOH, 35% PEG 400.