8TGS

The crystal structure of the post-reactive state of UDP-sugar pyrophosphorylase from Leishmania major in complex with product UDP-Glucose and by-product analog VO4 (orthovanadate)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	C 1 2 1
Unit cell lengths	108.080, 122.420, 61.240
Unit cell angles	90.00, 105.55, 90.00

Refinement procedure

Resolution	59.070 - 2.200
R-factor	0.21275
Rwork	0.211
R-free	0.24221
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.262
Data reduction software	XDS
Data scaling software	SADABS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.100	2.300
High resolution limit [Å]	2.200	2.200
Rmerge	0.048	0.592
Number of reflections	38888	4828
<I/σ(I)>	15.41	2.18
Completeness [%]	99.9	99.8
Redundancy	6.9	7.04
CC(1/2)	0.999	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	200 mM ammonium acetate, 100 mM tri-sodium citrate, pH 5.4 - 5.6, and 15% - 17% polyethylene glycol-4000 (PEG-4000)