4D HETERONUCLEAR SEPARATED NOE EXPERIMENTS. 3D 13C-SEPARATED/12C-FILTERED NOE EXPERIMENTS FOR REVERSE LABELED AROMATIC SAMPLES
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試料調製
試料状態
pH: 7 / 温度: 313 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
Bruker AMX500
Bruker
AMX500
500
1
Bruker AMX600
Bruker
AMX600
600
2
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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
バージョン
分類
X-PLOR (SEE ABOVE)
ABOVE)
構造決定
X-PLOR (SEE ABOVE)
ABOVE)
精密化
精密化
手法: simulated annealing / ソフトェア番号: 1 詳細: THE 3D STRUCTURE OF THE EIN WAS SOLVED BY MULTI-DIMENSIONAL HETERONUCLEAR NMR AND IS BASED ON 4251 EXPERIMENTAL NMR RESTRAINTS: (A) INTRAPROTEIN: 952 SEQUENTIAL (|I- J|=1), 809 MEDIUM RANGE ...詳細: THE 3D STRUCTURE OF THE EIN WAS SOLVED BY MULTI-DIMENSIONAL HETERONUCLEAR NMR AND IS BASED ON 4251 EXPERIMENTAL NMR RESTRAINTS: (A) INTRAPROTEIN: 952 SEQUENTIAL (|I- J|=1), 809 MEDIUM RANGE (1 < |I-J| <=5) AND 586 LONG RANGE (|I-J| >5) INTERRESIDUES AND 471 INTRARESIDUE APPROXIMATE INTERPROTON DISTANCE RESTRAINTS; 230 DISTANCES FOR 115 BACKBONE HYDROGEN BONDS; 140 TORSION ANGLE RESTRAINTS; 163 THREE-BOND HN-HA COUPLING CONSTANT RESTRAINTS; AND 498 (258 CALPHA AND 241 CBETA) 13C SHIFT RESTRAINTS. (NUMBERS OF RESIDUES 1 - 259). THE STRUCTURES WERE CALCULATED USING THE SIMULATED ANNEALING PROTOCOL OF NILGES ET AL. (1988) FEBS LETT. 229, 129-136 USING THE PROGRAM X-PLOR 3.1 (BRUNGER) MODIFIED TO INCORPORATE COUPLING CONSTANT (GARRETT ET AL. (1984) J. MAGN. RESON. SERIES B 104, 99-103) AND CARBON CHEMICAL SHIFT (KUSZEWSKI ET AL. (1995) J. MAGN. RESON. SERIES B 106, 92-96) RESTRAINTS, AND A CONFORMATIONAL DATABASE POTENTIAL (KUSZEWSKI ET AL.(1996) PROTEIN SCI. 5, 1067-1080 IN THE RESTRAINED REGULARIZED MEAN COORDINATES THE TEMPERATURE FACTOR FIELD REPRESENTS THE AVERAGE RMS DIFFERENCE BETWEEN THE INDIVIDUAL SIMULATED ANNEALING STRUCTURES AND THE MEAN COORDINATE POSITIONS. THE LAST COLUMN IN THE INDIVIDUAL SA STRUCTURES HAS NO MEANING. BEST FITTING TO GENERATE THE AVERAGE STRUCTURE IS WITH RESPECT TO RESIDUES 1 - 246 (RESIDUES 250 - 259 ARE DISORDERED IN SOLUTION) NOTE THE OCCUPANCY FIELD HAS NO MEANING.
NMRアンサンブル
コンフォーマー選択の基準: REGULARIZED MEAN STRUCTURE 登録したコンフォーマーの数: 1