9EI6

PasI from Photorhabdus asymbiotica bound to Fe(II) and alpha-ketoglutarate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-08-06
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980
Spacegroup name	P 21 21 2
Unit cell lengths	55.587, 105.336, 39.997
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.850 - 1.440
R-factor	0.1748
Rwork	0.173
R-free	0.20590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.101
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.030	1.490
High resolution limit [Å]	1.440	1.440
Number of reflections	40679	2629
<I/σ(I)>	11.5
Completeness [%]	93.8
Redundancy	6.6
CC(1/2)	0.998	0.318

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	PasI was co-crystallized with Fe(II) and alpha-ketoglutarate in a hanging drop vapor diffusion experiment. The protein solution [10 mg/mL of His-PasI, 1 equiv of ferrous ammonium sulfate, 5 equiv of sodium alpha-ketoglutarate, 17 mM Tris pH 7.6, and 2% (v/v) glycerol] was mixed with a reservoir solution [0.1 M Bis-Tris (pH 5.5), 0.1 M Li2SO4, and 19.5% (w/v) PEG 3350] in a 2:1 ratio.