5BO6

Structure of human sialyltransferase ST8SiaIII in complex with CDP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-29
Detector	RAYONIX MX300HE
Wavelength(s)	0.97947
Spacegroup name	P 21 21 21
Unit cell lengths	72.928, 96.867, 124.981
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.260 - 2.070
R-factor	0.1694
Rwork	0.168
R-free	0.20170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5bo8
RMSD bond length	0.021
RMSD bond angle	2.023
Data scaling software	Aimless (0.3.5)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0123)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.260	58.260	2.130
High resolution limit [Å]	2.070	9.020	2.070
Rmerge	0.055	0.022	0.649
Rpim	0.024	0.010	0.318
Total number of observations	320855	3769	19432
Number of reflections	53860
<I/σ(I)>	22.3	76.9	2.7
Completeness [%]	98.9	90.9	95.5
Redundancy	6	5.8	4.9
CC(1/2)	0.999	0.999	0.833

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8	293	0.2 M (NH4)3PO4, 50 mM PIPES, 18-22% PEG2000