8EPZ

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

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	C 2 2 21
Unit cell lengths	96.639, 113.135, 182.891
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.107 - 2.600
R-factor	0.2121
Rwork	0.210
R-free	0.25100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8ej0
RMSD bond length	0.005
RMSD bond angle	0.728
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.107	2.987
High resolution limit [Å]	2.600	2.600
Rmerge	0.108	0.747
Rpim	0.046	0.316
Number of reflections	44640	3904
<I/σ(I)>	9.1	1.9
Completeness [%]	98.8
Redundancy	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M succinic acid, 15% PEG 3350