- PDB-1a6b: NMR STRUCTURE OF THE COMPLEX BETWEEN THE ZINC FINGER PROTEIN NCP1... -
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基本情報
登録情報
データベース: PDB / ID: 1a6b
タイトル
NMR STRUCTURE OF THE COMPLEX BETWEEN THE ZINC FINGER PROTEIN NCP10 OF MOLONEY MURINE LEUKEMIA VIRUS AND A SEQUENCE OF THE PSI-PACKAGING DOMAIN OF HIV-1, 20 STRUCTURES
Text: REPRESENTATIVE MODEL NUMBER: ZINC WAS ADDED IN 1.5EQ AS ZNCL2. THE STRUCTURE WAS DETERMINED USING 1H-NMR SPECTROSCOPY ON THE CENTRAL DOMAIN (14-53)NCP10.
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試料調製
試料状態
pH: 6.5 / 温度: 293 K
結晶化
*PLUS
手法: other / 詳細: NMR
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NMR測定
NMRスペクトロメーター
タイプ: Bruker AMX600 / 製造業者: Bruker / モデル: AMX600 / 磁場強度: 600 MHz
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解析
NMR software
名称
バージョン
開発者
分類
Discover
BIOSYM
精密化
BRUKER UXNMR
UXNMR
構造決定
BIOSYM/MSI FELIX
FELIX
構造決定
精密化
手法: DYNAMICAL SIMULATED ANNEALING, ENERGY MINIMIZATION / ソフトェア番号: 1 詳細: THE PROTEIN PART OF THE STRUCTURE WAS GENERATED IN A SIMULATED ANNEALING CALCULATION AND DOCKED WITH THE NUCLEOTIDE (IDEALIZED CONFORMATION) IN SUCCESSIVE ENERGY MINIMIZATIONS APPLYING FIRST ...詳細: THE PROTEIN PART OF THE STRUCTURE WAS GENERATED IN A SIMULATED ANNEALING CALCULATION AND DOCKED WITH THE NUCLEOTIDE (IDEALIZED CONFORMATION) IN SUCCESSIVE ENERGY MINIMIZATIONS APPLYING FIRST INTRA, THEN INTERMOLECULAR NOE RESTRAINTS. THE CONFORMATION OF THE SINGLE STRANDED NUCLEOTIDE GETS DEFINED BY THE CONTACTS TO THE PROTEIN. FIFTY STRUCTURES OF THE COMPLEX WERE GENERATED BY SIMULATED ANNEALING AND ENERGY MINIMIZATION (MAXIMUM GRADIENT O.O2 KCAL/MOL/A2) THE NUCLEOTIDE CONFORMATION WAS KEPT FIXED DURING SIMULATED ANNEALING IN THE CONFORMATION OBTAINED IN THE FIRST STEP. TWENTY STRUCTURES WERE SELECTED WITH RESPECT TO RESTRAINT VIOLATIONS AND TOTAL ENERGY.
NMRアンサンブル
コンフォーマー選択の基準: LEAST RESTRAINT VIOLATIONS, LOWEST TOTAL ENERGY 計算したコンフォーマーの数: 50 / 登録したコンフォーマーの数: 20