溶液NMR / AUTOMATED METHODS WERE USED FOR BACKBONE CHEMICAL SHIFT ASSIGNMENT, ITERATIVE NOE REFINEMENT. FINAL STRUCTURES WERE OBTAINED BY MOLECULAR DYNAMICS IN EXPLICIT SOLVENT
Eccles, C., Guntert, P., Billeter, M., Wuthrich, K.
データ解析
GARANT
2.1
C. Bartels
データ解析
CYANA
2.1
Guntert, P.
structuralcalculation
精密化
手法: AUTOMATED METHODS WERE USED FOR BACKBONE CHEMICAL SHIFT ASSIGNMENT, ITERATIVE NOE REFINEMENT. FINAL STRUCTURES WERE OBTAINED BY MOLECULAR DYNAMICS IN EXPLICIT SOLVENT ソフトェア番号: 1 詳細: STRUCTURES ARE BASED ON A TOTAL OF 2050 NOE CONSTRAINTS (439 INTRA, 434 SEQUENTIAL, 182 MEDIUM, and 995 LONG RANGE) AND 165 PHI AND PSI DIHEDRAL ANGLE CONSTRAINTS.
NMR constraints
NOE constraints total: 2050 / NOE intraresidue total count: 439 / NOE long range total count: 995 / NOE medium range total count: 182 / NOE sequential total count: 434 / Protein phi angle constraints total count: 81 / Protein psi angle constraints total count: 84
代表構造
選択基準: lowest energy
NMRアンサンブル
コンフォーマー選択の基準: target function / 計算したコンフォーマーの数: 100 / 登録したコンフォーマーの数: 20