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4FPK

Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with 2-[(3-methylbenzyl)ammonio]ethanesulfonate

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeROTATING ANODE
Source detailsRIGAKU MICROMAX-007 HF
Temperature [K]100
Detector technologyCCD
Collection date2011-11-18
DetectorRIGAKU SATURN 944
Wavelength(s)1.5418
Spacegroup nameP 21 21 21
Unit cell lengths76.231, 82.551, 116.299
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution14.870 - 2.400
R-factor0.1798
Rwork0.176
R-free0.25130
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.007
RMSD bond angle1.087
Data reduction softwareDENZO
Data scaling softwareSCALEPACK
Phasing softwarePHASER (2.1.4)
Refinement softwarePHENIX (1.7.3_928)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]15.00015.0002.440
High resolution limit [Å]2.4006.3502.400
Rmerge0.0600.0430.103
Number of reflections25385
<I/σ(I)>26.9
Completeness [%]86.893.699.4
Redundancy4.34.64.7
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP82987% PEG 8000, 0.1M IMIDAZOLE, pH 8.0, vapor diffusion, sitting drop, temperature 298K

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