4FPO

Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with 2-[(3-chloro-4-methoxybenzyl)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	2011-08-15
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	76.457, 82.487, 116.807
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.900 - 2.591
R-factor	0.2045
Rwork	0.201
R-free	0.26820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.126
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.800
High resolution limit [Å]	2.591	7.430	2.591
Rmerge	0.127	0.073	0.293
Number of reflections	23200
<I/σ(I)>	12.6
Completeness [%]	99.7	97.8	99.8
Redundancy	4.7	4.3	4.6

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