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 2325 NOE CONSTRAINTS (416 INTRA, 546 SEQUENTIAL, 271 MEDIUM, and 1092 LONG RANGE) AND 189 PHI AND PSI DIHEDRAL ANGLE CONSTRAINTS. AUTHOR STATES THAT THE ...詳細: STRUCTURES ARE BASED ON A TOTAL OF 2325 NOE CONSTRAINTS (416 INTRA, 546 SEQUENTIAL, 271 MEDIUM, and 1092 LONG RANGE) AND 189 PHI AND PSI DIHEDRAL ANGLE CONSTRAINTS. AUTHOR STATES THAT THE DATA WAS COLLECTED IN THE PRESENCE OF BOTH RECEPTOR AND LIGAND N-ACETYLGLUCOSAMINYL 6-PHOSPHOMETHYLMANNOSIDE. HOWEVER THE LIGAND COORDINATES WERE NOT REFINED AND THEREFORE NOT DEPOSITED
NMR constraints
NOE constraints total: 2325 / NOE intraresidue total count: 416 / NOE long range total count: 1092 / NOE medium range total count: 271 / NOE sequential total count: 546 / Protein phi angle constraints total count: 95 / Protein psi angle constraints total count: 94
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