9O90

Crystal structure of UTP--glucose-1-phosphate uridylyltransferase from Bordetella pertussis

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	2025-03-15
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	C 1 2 1
Unit cell lengths	115.848, 94.336, 80.541
Unit cell angles	90.00, 109.80, 90.00

Refinement procedure

Resolution	47.170 - 1.930
R-factor	0.1858
Rwork	0.184
R-free	0.21480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.042
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21rc1_5156)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.170	1.980
High resolution limit [Å]	1.930	1.930
Rmerge	0.183	1.321
Rmeas	0.198	1.426
Rpim	0.076	0.535
Total number of observations	417462	31316
Number of reflections	61154	4464
<I/σ(I)>	9.3	1.6
Completeness [%]	99.9
Redundancy	6.8	7
CC(1/2)	0.995	0.524

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	Morpheus H5: 20% PEG 550 MME, 10% PEG 20K, 0.1M HEPES/MOPS, pH 7.5, 20mM each of DL-Alanine, Glycine, DL-Lysine, DL-Serine, DL-Glutamic acid. BopeA.00118.a.B2.PW39372 at 25.3 mg/mL. plate 19783 H5 drop 1, Puck: PSL-1103, Cryo: direct.