1CCM

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

1CCM の概要

• エントリーDOI: 10.2210/pdb1ccm/pdb
• 分子名称: CRAMBIN (1 entity in total)
• 機能のキーワード: plant seed protein
• 由来する生物種: Crambe hispanica subsp. abyssinica
• 細胞内の位置: Secreted: P01542
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 4738.45

構造登録者

Bonvin, A.M.J.J.,Rullmann, J.A.C.,Lamerichs, R.M.J.N.,Boelens, R.,Kaptein, R. (登録日: 1993-04-14, 公開日: 1993-10-31, 最終更新日: 2024-11-20)

主引用文献

Bonvin, A.M.,Rullmann, J.A.,Lamerichs, R.M.,Boelens, R.,Kaptein, R.
"Ensemble" iterative relaxation matrix approach: a new NMR refinement protocol applied to the solution structure of crambin.
Proteins, 15:385-400, 1993

PubMed Abstract: The structure in solution of crambin, a small protein of 46 residues, has been determined from 2D NMR data using an iterative relaxation matrix approach (IRMA) together with distance geometry, distance bound driven dynamics, molecular dynamics, and energy minimization. A new protocol based on an "ensemble" approach is proposed and compared to the more standard initial rate analysis approach and a "single structure" relaxation matrix approach. The effects of fast local motions are included and R-factor calculations are performed on NOE build-ups to describe the quality of agreement between theory and experiment. A new method for stereospecific assignment of prochiral groups, based on a comparison of theoretical and experimental NOE intensities, has been applied. The solution structure of crambin could be determined with a precision (rmsd from the average structure) of 0.7 A on backbone atoms and 1.1 A on all heavy atoms and is largely similar to the crystal structure with a small difference observed in the position of the side chain of Tyr-29 which is determined in solution by both J-coupling and NOE data. Regions of higher structural variability (suggesting higher mobility) are found in the solution structure, in particular for the loop between the two helices (Gly-20 to Pro-22).

PubMed: 8460109
DOI: 10.1002/prot.340150406

実験手法

SOLUTION NMR