4XJU

Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with 4-acetamido-2-fluoro-3-hydroxy-6-[1,2-dihydroxyethyl]-7,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2011-05-22
Detector	RIGAKU
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	76.414, 82.418, 116.697
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.894 - 1.940
R-factor	0.1717
Rwork	0.170
R-free	0.20580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vw0
RMSD bond length	0.007
RMSD bond angle	1.139
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.950
High resolution limit [Å]	1.920	5.240	1.920
Rmerge	0.084	0.053	0.240
Total number of observations	259611
Number of reflections	56319
<I/σ(I)>	34.7		9.9
Completeness [%]	99.0	94.5	100
Redundancy	4.6	4.8	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	7% PEG 8000, 0.1M IMIDAZOLE