6XXQ

Crystal structure of spectinomycin adenyltransferase AAD(9) from Enterococcus faecialis with ATP and spectinomycin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-01-29
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97950
Spacegroup name	C 1 2 1
Unit cell lengths	133.532, 69.312, 94.517
Unit cell angles	90.00, 135.00, 90.00

Refinement procedure

Resolution	55.890 - 3.000
R-factor	0.2411
Rwork	0.240
R-free	0.27110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6sxj
RMSD bond length	0.002
RMSD bond angle	0.512
Data reduction software	XDS (1.15.2_3472)
Data scaling software	Aimless (1.15.2_3472)
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.900	3.100
High resolution limit [Å]	3.000	3.000
Rmerge	0.200	1.300
Rmeas	0.300
Number of reflections	12346	1187
<I/σ(I)>	5.4	1.2
Completeness [%]	99.8	99.9
Redundancy	6.3
CC(1/2)	0.900	0.500

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	281	10% w/v PEG 4000, 20% v/v glycerol, 0.02 M of each monosaccharide (0.2 M D-glucose, 0.2 M D-mannose, 0.2 M D-galactose, 0.2 M L-fucose, 0.2 M D-xylose, 0.2 M N-acetyl-D-glucosamine), 0.1 M MOPS/HEPES-Na pH 7.5 and soaked with 10 mM ATP, 10 mM MgCl2 and pinch of spectinomycin powder