5BO9

Structure of human sialyltransferase ST8SiaIII in complex with CMP-3FNeu5Ac and Sia-6S-LacNAc

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	63.350, 94.874, 126.459
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	75.890 - 2.300
R-factor	0.1871
Rwork	0.185
R-free	0.23040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5bo8
RMSD bond length	0.015
RMSD bond angle	1.872
Data reduction software	XDS
Data scaling software	Aimless (0.5.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	75.890	75.890	2.380
High resolution limit [Å]	2.300	8.910	2.300
Rmerge	0.087	0.025	0.686
Rpim	0.044	0.013	0.347
Total number of observations	166324	2937	16501
Number of reflections	34645
<I/σ(I)>	12.3	33.5	2.2
Completeness [%]	100.0	99.9	100
Redundancy	4.8	4.2	4.9
CC(1/2)	0.998	0.999	0.674

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	18-21% PEG3350, 30 mM sodium tartrate, 100 mM sodium citrate