11HY

Crystal Structure of an exported phospholipid binding protein from Bordetella pertussis in complex with Di-palmitoyl-3-sn-phosphatidylethanolamine (DPPE), P43 Form 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2026-01-31
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 43
Unit cell lengths	50.794, 50.794, 74.422
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.950 - 1.800
R-factor	0.2108
Rwork	0.209
R-free	0.25040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.556
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (2.0_5936)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.950	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.045	1.777
Rmeas	0.047	1.841
Rpim	0.013	0.479
Total number of observations	243697	14861
Number of reflections	17541	1028
<I/σ(I)>	25.6	1.5
Completeness [%]	99.9
Redundancy	13.9	14.5
CC(1/2)	1.000	0.713

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Berkeley C9: 25% PEG 3350, 100 mM Bis-Tris pH 6.5, 100 mM sodium acetate. BopeA.18500.a.B2.PW39485 at 22.8 mg/mL. Large mass of electron density observed in the core was modeled as a DPPE phospholipid that was acquired from the E. coli expression host. plate 20555 C9 drop 1, Puck: PSL-1511, Cryo: 80% crystallant + 20% glycerol