9EI7

PasI from Photorhabdus asymbiotica bound to vanadyl, succinate, and 5-amino-6-hydroxy-octanosyl acid 2-phosphate

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97934
Spacegroup name	P 21 21 2
Unit cell lengths	55.106, 104.230, 39.954
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.050 - 1.480
R-factor	0.18
Rwork	0.178
R-free	0.21430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.246
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]	52.120	1.530
High resolution limit [Å]	1.480	1.480
Number of reflections	39148	3859
<I/σ(I)>	8.7
Completeness [%]	99.9
Redundancy	8.2
CC(1/2)	0.996	0.601

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	PasI was co-crystallized with vanadyl, AHOAP, and succinate in a hanging drop vapor diffusion experiment. The protein solution [10 mg/mL of His-PasI, 1 equiv of vanadyl sulfate, 5 equiv of sodium succinate, 5 equiv of AHOAP, 17 mM Tris pH 7.6, and 2% (v/v) glycerol] was mixed with the reservoir solution [0.1 M Bis-Tris (pH 5.5), 0.15 M Li2SO4, and 27% (w/v) PEG 3350] in a 1:1 ratio.