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6OQ5

Structure of the full-length Clostridium difficile toxin B in complex with 3 VHHs

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 24-ID-C
Synchrotron siteAPS
Beamline24-ID-C
Temperature [K]100
Detector technologyCCD
Collection date2016-06-15
DetectorADSC QUANTUM 315
Wavelength(s)0.97918
Spacegroup nameP 21 21 21
Unit cell lengths149.619, 168.565, 179.921
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution48.910 - 3.870
R-factor0.26541
Rwork0.263
R-free0.31516
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)2bvl 4r04 3pee 6c0b 3v0a 4np4 and 4NC2
RMSD bond length0.003
RMSD bond angle1.097
Data reduction softwareHKL-2000
Data scaling softwareHKL-2000
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0232)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]48.9103.970
High resolution limit [Å]3.8703.870
Rmerge0.1371.548
Number of reflections429712123
<I/σ(I)>7.7
Completeness [%]99.4
Redundancy3.7
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP2910.1 M sodium acetate, 0.1M magnesium acetate, and 5% PEG 8K (final pH 5.2)

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