8DU1

Crystal Structure of NAD bound dTDP-glucose 4,6-dehydratase from Elizabethkingia anophelis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2022-07-14
Detector	RAYONIX MX-300
Wavelength(s)	0.9787
Spacegroup name	P 1 21 1
Unit cell lengths	66.740, 84.620, 130.870
Unit cell angles	90.00, 101.18, 90.00

Refinement procedure

Resolution	42.800 - 1.850
R-factor	0.1562
Rwork	0.155
R-free	0.19480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold2
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20-4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.800	42.800	1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.064	0.034	0.513
Rmeas	0.071	0.038	0.580
Total number of observations	658558
Number of reflections	121703	1399	8911
<I/σ(I)>	16.26	40.62	2.59
Completeness [%]	99.8	97.4	99.2
Redundancy	5.411	4.975	4.661
CC(1/2)	0.999	0.999	0.837

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	287	[Target: ElanA.00085.a.B1.PS38380 - 21.5 mg/mL] [Barcode: 324703c1] [Pin: iyi1-8] [Crystallization: sparse screen - MCSG4 C1 - 0.1 M Bis-Tris Propane:HCl pH 7, 2 M Di-Ammonium Hydrogen Citrate, 14C, 0.2:0.2 drop ratio] [Cryo: 20% EG]