9YFI

Crystal Structure UTP--glucose-1-phosphate uridylyltransferase from Bordetella pertussis in complex with URIDINE-5'-DIPHOSPHATE-GLUCOSE

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	I 1 2 1
Unit cell lengths	93.234, 71.301, 95.027
Unit cell angles	90.00, 90.86, 90.00

Refinement procedure

Resolution	47.510 - 1.800
R-factor	0.1728
Rwork	0.171
R-free	0.19940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.114
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((2.0_5833: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.510	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.045	1.057
Rmeas	0.049	1.142
Rpim	0.019	0.429
Total number of observations	390269	23488
Number of reflections	57684	3389
<I/σ(I)>	20.2	1.6
Completeness [%]	99.9
Redundancy	6.8	6.9
CC(1/2)	0.999	0.794

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	Berkeley B5: 200mM Lithium Sulfate, 20% PEG 3350. BopeA.00118.a.B2.PW39372 at 25.3 mg/mL. 2mM URIDINE-5'-DIPHOSPHATE-GLUCOSE (UPG) + 2mM MgCl2 added to protein prior to crystallization. plate 19925 B5 drop 2, Puck: PSL-0708, Cryo: 80% crystallant + 20% glycerol