手法: MODIFIED ARIA / ソフトェア番号: 1 詳細: FINAL WATER REFINEMENT. THE STRUCTURE WAS DETERMINED USING A MULTI-STEP PROTOCOL. FIRST WITH REFINEMENT OF INDIVIDUAL STRUCTURED DOMAINS FOR RRM1 AND RRM2 OF U2AF65. THE INITIAL COORDINATES ...詳細: FINAL WATER REFINEMENT. THE STRUCTURE WAS DETERMINED USING A MULTI-STEP PROTOCOL. FIRST WITH REFINEMENT OF INDIVIDUAL STRUCTURED DOMAINS FOR RRM1 AND RRM2 OF U2AF65. THE INITIAL COORDINATES OF THE ISOLATED DOMAINS WERE BASED ON PDB ID 2G4B BY SICKMIER ET AL. 2006. MOL. CELL 23, 49- 59. SECOND STEP IS ADDITION AND RANDOMIZATION OF FLEXIBLE AND LINKER RESIDUES. THE THIRD STEP IS MODEL CALCULATION USING RDC ORIENTATION, PRE-BASED DISTANCE, TALOS DIHEDRAL AND HYDROGEN BOND RESTRAINTS WITH THE RRM1 AND RRM2 DOMAINS RESTRAINED TO THEIR INITIAL STARTING STRUCTURES. STRUCTURE CALCULATION INCLUDED DISTANCE RESTRAINTS BASED ON PARAMAGNETIC RELAXATION ENHANCEMENT DATA FROM SEVEN INDEPENDENT CYSTEINE MUTANTS (N155C, A164C, A171C, T209C, D273C, A287C AND A318C) COVALENTLY MODIFIED BY 3-(2- IODOACETAMIDO)-2,2,5,5, TETRAMETHYL-1- PYRROLIDINYLOXY RADICAL (IODOACETAMIDO-PROXYL).
NMRアンサンブル
コンフォーマー選択の基準: LOWEST ENERGY / 計算したコンフォーマーの数: 500 / 登録したコンフォーマーの数: 10