手法: 溶液NMR 詳細: (5) IPAP EXPTS FOR DIPOLAR COUPLINGS WERE MEASURED IN A LIQUID CRYSTALLINE MEDIUM OF PHAGE PF1 (18 MG/ML), 5% C12E5 POLYETHYLENE GLYCOL/HEXANOL (MOLAR RATIO OF SURFACTANT TO ALCOHOL 0.96)
(4) 2D 12C-FILTERED EXPERIMENTS FOR DNA ASSIGNMENTS
1
5
1
(5) IPAP EXPTS FOR DIPOLAR COUPLINGS
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試料調製
試料状態
イオン強度: 50 mM SODIUM PHOSPHATE / pH: 6.8 / 温度: 308 K
結晶化
*PLUS
手法: other / 詳細: NMR
-
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 DMX
Bruker
DMX
600
1
Bruker DRX
Bruker
DRX
750
2
Bruker DRX
Bruker
DRX
800
3
-
解析
NMR software
名称
バージョン
開発者
分類
X-PLOR NIH
(HTTP://NMR.CIT.NIH.GOV/XPLOR_NIH)
CLORE, KUSZEWSKI, SCHWIETERS, TJANDRA
精密化
XPLOR_NIH
構造決定
精密化
手法: simulated annealing / ソフトェア番号: 1 詳細: THE STRUCTURES WERE CALCULATED BY SIMULATED ANNEALING IN TORSION ANGLE SPACE (SCHWIETERS AND CLORE (2001) J MAGN RESON 152, 288-302) AGAINST A TARGET FUNCTION COMPRISING THE EXPERIMENTAL NMR ...詳細: THE STRUCTURES WERE CALCULATED BY SIMULATED ANNEALING IN TORSION ANGLE SPACE (SCHWIETERS AND CLORE (2001) J MAGN RESON 152, 288-302) AGAINST A TARGET FUNCTION COMPRISING THE EXPERIMENTAL NMR RESTRAINTS (NOE-DERIVED INTERPROTON DISTANCE, TORSION ANGLE, 13CALPHA/13CBETA SHIFTS AND DIPOLAR COUPLINGS). THE NON-BONDED CONTACTS IN THE TARGET FUNCTION ARE REPRESENTED BY A QUARTIC VAN DER WAALS REPULSION TERM, SUPPLEMENTED BY TORSION ANGLE (KUSZEWSKI ET AL. J. MAGN. RESON 125, 171-177 (1997)) AND BASE-BASE POSITIONAL (KUSZEWSKI ET AL. J AM CHEM SOC 123, 3903-3918 (2001)) DATABASE POTENTIALS OF MEAN FORCE. IN THIS ENTRY THE LAST NUMERICAL COLUMN IS THE RMS OF THE 125 INDIVIDUAL SIMULATED ANNEALING STRUCTURES ABOUT THE MEAN COORDINATE POSITIONS: RESIDUES 1-9 and 86-89 OF THE PROTEIN ARE DISORDERED IN THE COMPLEX. ALTHOUGH THE SINGLE-STRANDED DNA IS B-LIKE, THE COORDINATES OF THOSE PORTIONS OF THE SS-DNA NOT IN CONTACT WITH THE PROTEIN COULD NOT BE ACCURATELY DETERMINED (BASES 101-104 and 110). THEREFORE ONLY THE COORDINATES OF RESIDUES 10-85 AND NUCLEOTIDES 105-109 ARE PRESENTED. SOLVED BY MULTI HETERONUCLEAR NMR AND IS BASED ON 1986 EXPERIMENTAL NMR RESTRAINTS DISTANCES 1289 TORSION ANGLES 266 13CA/CB SHIFTS 144 1DNH DIPOLARS IN PEG/HEXANOL 63 1DNC' DIPOLARS IN PEG/HEXANOL 44 2DHNC' DIPOLARS IN PEG/HEXANOL 40 1DNH DIPOLARS IN PHAGE PF1 56 1DNC' DIPOLARS IN PHAGE PF1 42 2DHNC' DIPOLARS IN PHAGE PF1 42 BREAKDOWN OF INTRAMOLECULAR PROTEIN DISTANCE RESTRAINTS INTRARESIDUE 315 SEQUENTIAL 282 MEDIUM RANGE 197 LONG RANGE 300 BACKBONE H-BONDS 54 RESTRAINTS FOR 27 H-BONDS INTRA-DNA DISTANCES 68 INTERMOLECULAR DISTANCES 73
NMRアンサンブル
コンフォーマー選択の基準: REGULARIZED MEAN STRUCTURE 計算したコンフォーマーの数: 125 / 登録したコンフォーマーの数: 1