6XZ0

Crystal structure of spectinomycin adenyltransferase AAD(9) from Enterococcus faecialis with 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	2019-04-27
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97950
Spacegroup name	I 4
Unit cell lengths	99.561, 99.561, 61.327
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.780 - 2.800
R-factor	0.2486
Rwork	0.245
R-free	0.30260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6sxj
RMSD bond length	0.003
RMSD bond angle	0.634
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]	49.800	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.100	1.500
Rmeas	0.100
Number of reflections	7509	751
<I/σ(I)>	19.8
Completeness [%]	99.6	99.5
Redundancy	22.9
CC(1/2)	0.900	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	281	10% w/v PEG 4000, 20% v/v glycerol, 0.02 M of each alcohol (0.2 M 1,6-hexanediol, 0.2 M 1-butanol, 0.2 M (RS)-1,2-propanediol, 0.2 M 2-propanol, 0.2 M 1,4-butanediol, 0.2 M 1,3-propanediol), 0.1 M bicine/Trizma base pH 8.5) were soaked with 10 mM ATP, 10 mM magnesium and spectinomycin powder for 30 seconds