5WCN

Structure of a bacterial polysialyltransferase 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	2015-12-16
Detector	RAYONIX MX300HE
Wavelength(s)	1.07253
Spacegroup name	P 31 2 1
Unit cell lengths	78.275, 78.275, 303.581
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.230 - 3.000
R-factor	0.19687
Rwork	0.194
R-free	0.25353
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.568
Data reduction software	xia2
Data scaling software	xia2 (0.5.31)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.230	45.230	3.180
High resolution limit [Å]	3.000	9.000	3.000
Rmerge	0.139	0.058	1.062
Rmeas	0.155	0.066	1.174
Rpim	0.067	0.030	0.495
Total number of observations	118669
Number of reflections	22618
<I/σ(I)>	8.8
Completeness [%]	99.9	99	100
Redundancy	5.2	4.4	5.5
CC(1/2)	0.996	0.996	0.576

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