4FPY

Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with 2-[(3-Bromobenzyl)ammonio]ethanesulfonate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2011-09-13
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	76.228, 82.511, 115.873
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.268 - 2.180
R-factor	0.1856
Rwork	0.183
R-free	0.23360
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.220
High resolution limit [Å]	2.180	5.900	2.180
Rmerge	0.070	0.035	0.219
Number of reflections	36283
<I/σ(I)>	15.7
Completeness [%]	93.3	82.9	94.3
Redundancy	5.1	5.3	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	7% PEG 8000, 0.1M IMIDAZOLE, pH 8.0, vapor diffusion, sitting drop, temperature 298K