8EJ0

Crystal structure of Fe-S cluster-dependent dehydratase from Paralcaligenes ureilyticus in complex with Mg

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-21
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.954
Spacegroup name	P 1 21 1
Unit cell lengths	69.908, 178.071, 92.858
Unit cell angles	90.00, 101.72, 90.00

Refinement procedure

Resolution	44.050 - 2.590
R-factor	0.1951
Rwork	0.194
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5j84
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.160	2.650
High resolution limit [Å]	2.590	2.590
Rmerge	0.086	0.598
Rpim	0.041	0.282
Number of reflections	68328	4514
<I/σ(I)>	10.8
Completeness [%]	99.4
Redundancy	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M sodium/potassium phosphate, 0.1 M Bis-Tris-Propane (BTP) pH 8.5, 20% polyethylene glycol (PEG) 3350