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5DCC

X-RAY CRYSTAL STRUCTURE OF a TEBIPENEM ADDUCT OF L,D TRANSPEPTIDASE 2 FROM MYCOBACTERIUM TUBERCULOSIS

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeROTATING ANODE
Source detailsRIGAKU FR-E+ SUPERBRIGHT
Temperature [K]100
Detector technologyCCD
Collection date2015-01-26
DetectorRIGAKU SATURN 944+
Wavelength(s)1.5146
Spacegroup nameP 1 21 1
Unit cell lengths60.934, 94.400, 75.385
Unit cell angles90.00, 92.88, 90.00
Refinement procedure
Resolution43.165 - 2.451
R-factor0.173
Rwork0.168
R-free0.21440
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)5dc2
RMSD bond length0.004
RMSD bond angle0.725
Data reduction softwareHKL-2000
Data scaling softwareSCALEPACK
Phasing softwarePHENIX
Refinement softwarePHENIX (1.9_1692)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]43.1652.490
High resolution limit [Å]2.4502.450
Rmerge0.214
Number of reflections31118
<I/σ(I)>18.93.7
Completeness [%]99.191.1
Redundancy3.7
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP7.5293PEG MONOMETHYLESTER 5500 18 % w/v 0.2 M AmSulphate 25 mM Tris HCl

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