4YZ3

Crystal Structure of Streptococcus pneumoniae NanC, in complex with Oseltamivir.

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)	0.918
Spacegroup name	P 21 21 21
Unit cell lengths	73.510, 136.030, 150.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.410 - 2.380
R-factor	0.2185
Rwork	0.216
R-free	0.26680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.555
Data reduction software	xia2 (0.3.3.1)
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.410	2.440
High resolution limit [Å]	2.380	2.380
Rmerge	0.192	0.625
Number of reflections	61138
<I/σ(I)>	6.9	2.5
Completeness [%]	99.9	99.9
Redundancy	6.3	5.7

Crystallization Conditions

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