8DU0

Crystal Structure of NADP bound GDP-L-fucose synthase from Brucella ovis

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	2022-06-23
Detector	RAYONIX MX-300
Wavelength(s)	0.9787
Spacegroup name	P 31 2 1
Unit cell lengths	75.820, 75.820, 112.530
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.830 - 2.100
R-factor	0.2093
Rwork	0.206
R-free	0.24340
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]	32.830	32.830	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.048	0.042	0.540
Rmeas	0.054	0.049	0.606
Total number of observations	109014
Number of reflections	22404	280	1635
<I/σ(I)>	16.65	32.16	2.86
Completeness [%]	99.9	94.6	100
Redundancy	4.866	3.736	4.921
CC(1/2)	0.997	0.994	0.905

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	287	[Target: BrovA.00085.a.B1.PS02318 - 20 mg/mL] [Barcode: 324698e1] [Pin: dnq8-5] [Crystallization: optimization screen based on MCSG1 h6 - 0.1M Sodium acetate/HCl pH 4.6, 3.5M Sodium formate, 14C, 0.2:0.2 drop ratio] [Cryo: direct]