4FPL

Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with 2-[(3,4-dichlorobenzyl)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	2012-02-28
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	76.278, 82.548, 116.858
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.337 - 2.100
R-factor	0.1836
Rwork	0.181
R-free	0.22980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.097
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	2.140
High resolution limit [Å]	2.100	5.690	2.100
Rmerge	0.071	0.043	0.186
Number of reflections	43811
<I/σ(I)>	20.2
Completeness [%]	99.7	97.5	98.5
Redundancy	4.6	4.5	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