4YZ2

Crystal Structure of Streptococcus pneumoniae NanC, in complex with 2-deoxy-2,3-didehydro-N-acetylneuraminic acid.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-21
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	73.300, 136.710, 150.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	101.280 - 2.060
R-factor	0.2084
Rwork	0.206
R-free	0.24270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.727
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]	101.280	2.110
High resolution limit [Å]	2.060	2.060
Rmerge	0.137	0.509
Number of reflections	93784
<I/σ(I)>	7.1	2.3
Completeness [%]	99.4	99.4
Redundancy	4	4

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