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4B2M

COMPLEXES OF DODECIN WITH FLAVIN AND FLAVIN-LIKE LIGANDS

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsESRF BEAMLINE ID23-2
Synchrotron siteESRF
BeamlineID23-2
Temperature [K]100
Detector technologyCCD
Collection date2009-11-20
DetectorMARMOSAIC 225 mm CCD
Spacegroup nameF 41 3 2
Unit cell lengths142.574, 142.574, 142.574
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution20.000 - 2.000
R-factor0.16574
Rwork0.165
R-free0.18502
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)2ccc
RMSD bond length0.032
RMSD bond angle2.836
Data reduction softwareXDS
Data scaling softwareSCALA
Phasing softwareREFMAC
Refinement softwareREFMAC (5.6.0117)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]20.0002.050
High resolution limit [Å]2.0002.000
Rmerge0.1200.660
Number of reflections8867
<I/σ(I)>18.94.2
Completeness [%]99.8100
Redundancy13.814.1
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
17.50.1 M HEPES (PH 7.5), PEG 400 30% (V/V), 2.5 M NACL, 0.2 M MGCL2

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