9YUT

Crystal structure of malonate-bound sulfoquinovose dioxygenase from Marinobacterium aestuarii

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	PIXEL
Collection date	2024-03-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95373
Spacegroup name	C 2 2 21
Unit cell lengths	109.041, 117.117, 59.323
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.656 - 1.422
Rwork	0.125
R-free	0.15650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.556
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.660	1.450
High resolution limit [Å]	1.420	1.420
Number of reflections	71275	3261
<I/σ(I)>	12.3
Completeness [%]	99.7
Redundancy	6.7
CC(1/2)	1.000	0.770

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.8 - 2.1 M sodium malonate