10KE

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

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	2025-04-07
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 1 21 1
Unit cell lengths	53.920, 155.190, 79.156
Unit cell angles	90.00, 92.35, 90.00

Refinement procedure

Resolution	44.250 - 1.700
R-factor	0.1523
Rwork	0.150
R-free	0.18420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.017
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((2.0_5847: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.400	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.078	0.953
Rmeas	0.084	1.027
Rpim	0.032	0.382
Total number of observations	975749	49317
Number of reflections	140923	6957
<I/σ(I)>	12.6	2
Completeness [%]	99.1
Redundancy	6.9	7.1
CC(1/2)	0.999	0.834

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Berkeley B3: 30%(v/v) PEG 3350, 100mM Bis-Tris pH 6.5, 30 mM NaNO3, 400 mM NaCl. 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-1304, Cryo: direct