4YZ4

Crystal Structure of Streptococcus pneumoniae NanC, in complex with N-Acetylneuraminic acid.

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	73.380, 136.090, 150.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.950 - 2.150
R-factor	0.2048
Rwork	0.203
R-free	0.23870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.537
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]	65.950	2.210
High resolution limit [Å]	2.150	2.150
Rmerge	0.140	0.636
Number of reflections	81664
<I/σ(I)>	7.6	2.7
Completeness [%]	98.9	97.5
Redundancy	5.4	5.5

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