9PMN

Crystal structure of Capsular polysaccharide biosynthesis protein from Bordetella pertussis in complex with NAD and uridine-diphosphate-n-acetylgalactosamine

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	2025-06-07
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 1 21 1
Unit cell lengths	53.726, 155.942, 79.958
Unit cell angles	90.00, 93.17, 90.00

Refinement procedure

Resolution	44.190 - 2.400
R-factor	0.1956
Rwork	0.193
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.604
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (2.0_5750)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.190	2.470
High resolution limit [Å]	2.400	2.400
Rmerge	0.153	0.981
Rmeas	0.170	1.098
Rpim	0.073	0.484
Total number of observations	268542	22259
Number of reflections	51167	4434
<I/σ(I)>	6.9	1.5
Completeness [%]	99.8
Redundancy	5.2	5
CC(1/2)	0.996	0.733

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Morpheus C1: 20%(v/v) PEG 500 MME, 10%(w/v) PEG 20000, 100 mM Imidazole/MES, pH 6.5, 30 mM NaNO3, 30 mM Na2HPO4 and 30 mM (NH4)2SO4. BopeA.00085.a.B2.PW39367 at 14.1 mg/mL. Screened as apo protein but NAD and UD2 ligands bound from the expression host. plate 19876 well C1 drop 1, Puck: PSL-1013, Cryo: direct