Text: D2O NMR experiments were performed at 13 degree C, H2O NMR experiments were performed at 4 degree C
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試料調製
詳細
内容: 1R-trans-anti-BPh (carcinogen) covalently bound to 11mer DNA duplex 溶媒系: aqueous solution
試料状態
イオン強度: 0.10 / pH: 6.5 / 圧: 1 atm / 温度: 277 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
製造業者
モデル
磁場強度 (MHz)
Spectrometer-ID
Varian INOVA
Varian
INOVA
600
1
Varian INOVA
Varian
INOVA
500
2
Varian INOVA
Varian
INOVA
400
3
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解析
NMR software
名称
バージョン
開発者
分類
VNMR
6.1
VarianAssociatesInc.
解析
Felix
felix2000
MSI
データ解析
X-PLOR
3.1
Brunger, A. T.
精密化
精密化
手法: torsion angle dynamics, simulated annealing, relaxation matrix refinements, energe minimization ソフトェア番号: 1 詳細: Nonexchangeable interproton distance restraints were obtained from the buildup of NOE cross peak volumes in NOESY data sets (55, 100, 150 and 200 ms mixing times) on the 1S-(-)-trans-anti- ...詳細: Nonexchangeable interproton distance restraints were obtained from the buildup of NOE cross peak volumes in NOESY data sets (55, 100, 150 and 200 ms mixing times) on the 1S-(-)-trans-anti-(BPh)G*C and the 1R-(+)-trans-anti-(BPh)G*C 11-mer DNA duplex adducts in D2O buffer at 23 and 18 sC, respectively, and bounds were set between 15% and 25% of the calculated distances using the fixed cytidine H5-H6 reference distance of 2.45 . Non-stereospecific assignments were treated with r-6 averaging. Interproton distance restraints involving exchangeable protons of the same complex were obtained from NOESY spectra (90 and 150 ms mixing times) in H2O buffer at 4 sC with bounds set between 20% and 25% of the calculated distance using the thymine imino to adenine H2 reference distance of 2.91 across an A*T base pair.
代表構造
選択基準: fewest violations
NMRアンサンブル
コンフォーマー選択の基準: structures with the lowest energy 計算したコンフォーマーの数: 9 / 登録したコンフォーマーの数: 9