5IN4

Crystal Structure of GDP-mannose 4,6 dehydratase bound to a GDP-fucose based inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	80
Detector technology	CCD
Collection date	2014-07-15
Detector	RAYONIX MX300HE
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	63.028, 140.077, 85.953
Unit cell angles	90.00, 106.24, 90.00

Refinement procedure

Resolution	29.575 - 1.600
R-factor	0.1476
Rwork	0.146
R-free	0.17620
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.10_2142)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.660
High resolution limit [Å]	1.600	3.450	1.600
Rmerge	0.079	0.045	0.525
Rmeas	0.094
Rpim	0.051
Total number of observations	600654
Number of reflections	184649
<I/σ(I)>	10.6
Completeness [%]	98.6	99.8	89.9
Redundancy	3.3	3.5	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M potassium fluoride and 20% PEG 3350. The crystals were briefly transferred to a cryoprotectant consisting of 0.2 M potassium fluoride, 20% PEG 3350, and 20% glycerol and flash frozen in liquid nitrogen