4YZ5

Crystal Structure of Streptococcus pneumoniae NanC, in complex with 3-Sialyllactose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-12-17
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9173
Spacegroup name	P 21 21 21
Unit cell lengths	73.470, 136.570, 150.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	75.040 - 2.270
R-factor	0.2208
Rwork	0.218
R-free	0.26920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.466
Data reduction software	xia2 (0.3.3.1)
Data scaling software	xia2 (0.3.3.1)
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.040	2.330
High resolution limit [Å]	2.270	2.270
Rmerge	0.326	1.375
Number of reflections	70273
<I/σ(I)>	6	2.5
Completeness [%]	99.7	99.9
Redundancy	4.5	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	20% PEG3350, 0.25M Ammonium sulfate, 0.1M Hepes pH8, 7.5% Isopropanol