5WD7

Structure of a bacterial polysialyltransferase in complex with fondaparinux

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	2015-10-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00635
Spacegroup name	P 31 2 1
Unit cell lengths	78.312, 78.312, 299.895
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.930 - 3.100
R-factor	0.1896
Rwork	0.187
R-free	0.23837
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.603
Data reduction software	xia2
Data scaling software	Aimless (0.5.29)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.930	44.930	3.310
High resolution limit [Å]	3.100	8.770	3.100
Rmerge	0.137	0.022	1.392
Rmeas	0.148	0.024	1.497
Rpim	0.054	0.009	0.545
Number of reflections	20333
<I/σ(I)>	14.7
Completeness [%]	100.0	99.1	100
Redundancy	7.2	6.1	7.4
CC(1/2)	0.998	1.000	0.586

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296	17% - 24% PEG3350 (v/v), 140 - 250 mM Mg2SO4 and 100 mM MES pH 7.2