8STB

The structure of abxF, an enzyme catalyzing the formation of the chiral spiroketal of an anthrabenzoxocinone antibiotic, (-)-ABX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2018-02-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95374
Spacegroup name	P 43 21 2
Unit cell lengths	76.029, 76.029, 166.752
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.180 - 2.220
R-factor	0.2043
Rwork	0.201
R-free	0.23440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.456
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.255	2.300
High resolution limit [Å]	2.220	2.220
Rmerge	0.190	0.437
Rmeas	0.194	0.445
Rpim	0.038	0.085
Number of reflections	24967	2294
<I/σ(I)>	13.25
Completeness [%]	98.0	93.79
Redundancy	26.5	27
CC(1/2)	0.993	0.978

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	2 M ammonium sulphate, 0.001 M zinc chloride, and 0.1 M Bis-tris, pH 6.5