1CCN

DIRECT NOE REFINEMENT OF CRAMBIN FROM 2D NMR DATA USING A SLOW-COOLING ANNEALING PROTOCOL

Summary for 1CCN

• Entry DOI: 10.2210/pdb1ccn/pdb
• Descriptor: CRAMBIN (1 entity in total)
• Functional Keywords: plant seed protein
• Biological source: Crambe hispanica subsp. abyssinica
• Cellular location: Secreted: P01542
• Total number of polymer chains: 1
• Total formula weight: 4738.45

Authors

Bonvin, A.M.J.J.,Rullmann, J.A.C.,Lamerichs, R.M.J.N.,Boelens, R.,Kaptein, R. (deposition date: 1993-04-14, release date: 1993-10-31, Last modification date: 2024-11-06)

Primary citation

Bonvin, A.M.J.J.,Boelens, R.,Kaptein, R.
Direct NOE refinement of biomolecular structures using 2D NMR data
J.Biomol.NMR, 1:305-309, 1991

PubMed Abstract: A set of computer programs called DINOSAUR has been developed, which allows the refinement of biomolecular structures directly from 2D NOE intensities. The NOE restraining potential implemented emphasises the weak intensities corresponding to larger distances which are more likely to determine the three-dimensional structure. An approximation based on a two-spin approximation is proposed for the gradient of the NOE intensities instead of the exact solution which is extremely time-consuming. The DINOSAUR routines have been implemented in various refinement programs (Distance bound Driven Dynamics, Molecular Dynamics and Energy Minimisation) and tested on an eight-residue model peptide.

PubMed: 1841701
DOI: 10.1007/BF01875523

Experimental method

SOLUTION NMR