Text: This structure was determined using 2D homonuclear and heteronuclear techniques
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試料調製
詳細
Solution-ID
内容
溶媒系
1
ca. 1 mM NCSi-gb-bulge-DNA complex; 0.1 M NaCl, 10 mM sodium phosphate, and 0.1 mM EDTA buffer (pH 6.4); 90% H2O, 10% D2O
90% H2O/10% D2O
2
ca. 1 mM NCSi-gb-bulge-DNA complex; 0.1 M NaCl, 10 mM sodium phosphate, and 0.1 mM EDTA buffer (pH 6.4); 99.96% D2O
99.96% D2O
試料状態
Conditions-ID
イオン強度
pH
温度 (K)
1
0.1MNACL, 10mMSODIUMPHOSPHATE
6.4
270K
2
0.1MNACL, 10mMSODIUMPHOSPHATE
6.4
278K
結晶化
*PLUS
手法: other / 詳細: NMR
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NMR測定
放射
プロトコル: SINGLE WAVELENGTH / 単色(M)・ラウエ(L): M
放射波長
相対比: 1
NMRスペクトロメーター
タイプ: Bruker AMX / 製造業者: Bruker / モデル: AMX / 磁場強度: 600 MHz
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解析
NMR software
名称: X-PLOR / バージョン: 3.01 / 開発者: Brunger / 分類: 精密化
精密化
手法: distance geometry (DG), restrained molecular dynamics (rMDS), and relaxation matrix refinement ソフトェア番号: 1 詳細: A total of 681 NMR restraints is used to derive the final refined structures. The total restraints consist of 590 of NOE-derived distance restraints and 91 of dihedral angle restraints. ...詳細: A total of 681 NMR restraints is used to derive the final refined structures. The total restraints consist of 590 of NOE-derived distance restraints and 91 of dihedral angle restraints. Especially, 85 of intermolecular distance restraints are derived which represent the interaction between the drug and the bulge duplex.
NMRアンサンブル
コンフォーマー選択の基準: all calculated structures submitted 計算したコンフォーマーの数: 7 / 登録したコンフォーマーの数: 7