the structure submitted is the lowest energy structure of a an ensemble of selected ten structures
代表モデル
モデル #1
closest to the average,lowest energy
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要素
#1: DNA鎖
5'-D(*CP*GP*AP*AP*AP*CP*TP*TP*TP*CP*G)-3'
分子量: 3333.198 Da / 分子数: 1 / 由来タイプ: 合成 / 詳細: Interstrand Cross-Linked DNA
#2: DNA鎖
5'-D(*CP*GP*AP*AP*AP*D00*TP*TP*TP*CP*G)-3'
分子量: 3361.251 Da / 分子数: 1 / 由来タイプ: 合成 / 詳細: Interstrand Cross-Linked DNA
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実験情報
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実験
実験
手法: 溶液NMR
NMR実験
Conditions-ID
Experiment-ID
Solution-ID
タイプ
1
1
1
2D NOESY
1
2
1
2D TOCSY
1
3
1
DQF-COSY
1
4
2
2D NOESY
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試料調製
詳細
内容: The synthesis by solid phase methods of DNA duplexes that contain an N4-C-ethyl-N4C interstrand cross-link has been described [Biochemistry,41(2002)760-771]. 2 mM single strand concentration ...内容: The synthesis by solid phase methods of DNA duplexes that contain an N4-C-ethyl-N4C interstrand cross-link has been described [Biochemistry,41(2002)760-771]. 2 mM single strand concentration in 0.3 mL containing 10 mM sodium phosphate (pH 7.4) and 100 mM NaCl. 溶媒系: both 1H2O (95%) and 2H2O (5%), and 99.9 % 2H2O.
試料状態
Conditions-ID
イオン強度
pH
圧 (kPa)
温度 (K)
1
100mMNaCl
7.4
normal
293K
2
100mMNaCl
7.4
normal
273K
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 / 散乱光タイプ: x-ray
手法: distance geometry simulated annealing, molecular dynamics ソフトェア番号: 1 詳細: A total of 449 restraints were used 243 non-exchangeable 53 exchangeable 44 hydrogen bond 109 dihedral angle
代表構造
選択基準: closest to the average,lowest energy
NMRアンサンブル
コンフォーマー選択の基準: the structure submitted is the lowest energy structure of a an ensemble of selected ten structures 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: 1