分子量: 6376.799 Da / 分子数: 1 / 由来タイプ: 合成 / 詳細: IN VITRO TRANSCRIPTION / キーワード: RIBONUCLEIC ACID
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実験情報
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実験
実験
手法: 溶液NMR
NMR実験の詳細
Text: THE RNA SAMPLE WAS OBTAINED BY IN VITRO TRANSCRIPTION USING THE T7 RNA POLYMERASE AND A DOUBLE STRANDED DNA TEMPLATE. THE RNA WAS THEN PURIFIED BY GEL ELECTROPHORESIS.
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試料調製
結晶化
*PLUS
手法: その他 / 詳細: NMR
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解析
ソフトウェア
名称
バージョン
分類
X-PLOR
3.1
モデル構築
X-PLOR
3.1
精密化
X-PLOR
3.1
位相決定
NMR software
名称: X-PLOR / バージョン: 3.1 / 開発者: BRUNGER / 分類: 精密化
精密化
ソフトェア番号: 1 詳細: NUMBER OF ATOMS USED IN REFINEMENT. NUMBER OF PROTEIN ATOMS 0 NUMBER OF NUCLEIC ACID ATOMS 637 NUMBER OF HETEROGEN ATOMS 0 NUMBER OF SOLVENT ATOMS 0 X-PLOR STANDARD BOND LENGTHS AND ANGLES. ...詳細: NUMBER OF ATOMS USED IN REFINEMENT. NUMBER OF PROTEIN ATOMS 0 NUMBER OF NUCLEIC ACID ATOMS 637 NUMBER OF HETEROGEN ATOMS 0 NUMBER OF SOLVENT ATOMS 0 X-PLOR STANDARD BOND LENGTHS AND ANGLES. ANGLES IN THE SUGAR RING WERE MODIFIED ACCORDING TO THE VALUES FOUND IN "PRINCIPLE OF NUCLEIC ACID STRUCTURE" BY SAENGER. STARTING WITH 30 STRUCTURES WITH RANDOMIZED BACKBONE TORSION ANGLES, 20 STRUCTURES WERE FOUND TO HAVE CONVERGED AFTER A PERIOD OF SIMULATED ANNEALING WITH ONLY NOE-DERIVED (581) AND H-BOND CONSTRAINTS (20) FOLLOWED BY A PERIOD OF REFINEMENT WHERE 100 DIHEDRAL CONSTRAINTS DERIVED FROM J COUPLING ANALYSIS AND PHOSPHORUS CHEMICAL SHIFT VALUE WERE ADDED. NO DIHEDRAL ANGLE VIOLATIONS AND 0-2 NOE VIOLATIONS BETWEEN 0.1 - 0.3 ANGSTROMS WERE FOUND IN EACH OF THE 20 CONVERGED STRUCTURES.
NMR constraints
NOE constraints total: 581 / Hydrogen bond constraints total count: 20
NMRアンサンブル
コンフォーマー選択の基準: structures with the least restraint violations 計算したコンフォーマーの数: 30 / 登録したコンフォーマーの数: 20