4FQ4

Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with 2-[(4-Fluoro-3-methylbenzyl)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	2011-07-15
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	76.275, 82.642, 117.001
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.932 - 1.843
R-factor	0.186
Rwork	0.184
R-free	0.21820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.117
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.870
High resolution limit [Å]	1.840	4.990	1.840
Rmerge	0.077	0.050	0.239
Number of reflections	64285
<I/σ(I)>	16.5
Completeness [%]	99.1	97.9	86.7
Redundancy	4.7	4.6	3.5

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