4XJA

Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with 5-acetamido-2,3-difluoro-3-hydroxy-6-[1,2,3-trihydroxypropyl]oxane-2-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)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	76.586, 82.556, 116.654
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.980
R-factor	0.1689
Rwork	0.167
R-free	0.20060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vw0
RMSD bond length	0.007
RMSD bond angle	1.122
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	1.970
High resolution limit [Å]	1.940	5.240	1.940
Rmerge	0.081	0.053	0.288
Total number of observations	259611
Number of reflections	54930
<I/σ(I)>	13.7
Completeness [%]	99.2	94.5	100
Redundancy	4.7	4.8	4.5

Crystallization Conditions

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