9L64

A novel allosteric covalent inhibitory site of fucosyltransferase 8 revealed by crystal structures

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-24
Detector	STFC Large Pixel Detector
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	196.514, 70.242, 105.606
Unit cell angles	90.00, 118.61, 90.00

Refinement procedure

Resolution	51.950 - 2.490
R-factor	0.1869
Rwork	0.184
R-free	0.23470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.951
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	86.260	2.630
High resolution limit [Å]	2.490	2.490
Rmerge	0.109	0.560
Rmeas	0.124	0.661
Rpim	0.058	0.344
Total number of observations	188104	21584
Number of reflections	43902	6420
<I/σ(I)>	10.5	2.6
Completeness [%]	98.7
Redundancy	4.3	3.4
CC(1/2)	0.982	0.778

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.001M Rubidium chloride, 0.001M Strontium acetate, 0.001M Cesium acetate, 0.001M Barium acetate, 0.1 M MOPSO, 0.1 M Bis-Tris pH 6.5, 12.5% w/v PEG 4000 and 20% w/v 1,2,6-Hexanetriol.