THIS PEPTIDE IS CHEMICALLY SYNTHESIZED WITH A N-TERMINAL MYRISTATE GROUP. THE CORRECT SEQUENCE IS ...THIS PEPTIDE IS CHEMICALLY SYNTHESIZED WITH A N-TERMINAL MYRISTATE GROUP. THE CORRECT SEQUENCE IS (MYR)KLGFFKRQYKDMMSEGGPPGAEPQ, BUT N-TERMINAL MYR IS MISSING.
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実験情報
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実験
実験
手法: 溶液NMR
NMR実験
Conditions-ID
Experiment-ID
Solution-ID
タイプ
1
1
1
2D 1H-1H TOCSY
1
2
1
2D 1H-1H NOESY
1
3
2
2D 1H-1H NOESY
1
4
2
2D 1H-13C HSQC
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試料調製
詳細
Solution-ID
内容
溶媒系
1
0.7 mM [1H] MYR-ALPHA-M-1, 200 mM [U-99% 2H] Dodecylphosphocholine-2, 10 mM sodium phosphate-3, 10 % [U-99% 2H] D2O-4, 90% H2O/10% D2O
90% H2O/10% D2O
2
0.7 mM [1H] MYR-ALPHA-M-5, 200 mM [U-99% 2H] Dodecylphosphocholine-6, 10 mM sodium phosphate-7, 100 % [U-99% 2H] D2O-8, 100% D2O
100% D2O
試料
濃度 (mg/ml)
構成要素
Isotopic labeling
Solution-ID
0.7mM
MYR-ALPHA-M-1
[1H]
1
200mM
Dodecylphosphocholine-2
[U-99% 2H]
1
10mM
sodium phosphate-3
1
10 %
D2O-4
[U-99% 2H]
1
0.7mM
MYR-ALPHA-M-5
[1H]
2
200mM
Dodecylphosphocholine-6
[U-99% 2H]
2
10mM
sodium phosphate-7
2
100 %
D2O-8
[U-99% 2H]
2
試料状態
pH: 5.6 / 圧: ambient / 温度: 308 K
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NMR測定
NMRスペクトロメーター
タイプ: Bruker DRX / 製造業者: Bruker / モデル: DRX / 磁場強度: 600 MHz
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解析
NMR software
名称
バージョン
開発者
分類
CYANA
2.1
Guntert, MumenthalerandWuthrich
構造決定
TopSpin
1.3
BrukerBiospin
解析
Sparky
3.11
Goddard
chemicalshiftassignment
Sparky
3.11
Goddard
peakpicking
Sparky
3.11
Goddard
データ解析
CYANA
2.1
Guntert, MumenthalerandWuthrich
精密化
NMR constraints
NOE constraints total: 204 / NOE intraresidue total count: 35 / NOE long range total count: 14 / NOE medium range total count: 86 / NOE sequential total count: 70 / Protein chi angle constraints total count: 0 / Protein other angle constraints total count: 0 / Protein phi angle constraints total count: 20 / Protein psi angle constraints total count: 22
代表構造
選択基準: lowest energy
NMRアンサンブル
Average torsion angle constraint violation: 7.2 ° 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: 100 / 登録したコンフォーマーの数: 20 / Maximum lower distance constraint violation: 0 Å / Maximum torsion angle constraint violation: 9.45 ° / Maximum upper distance constraint violation: 0.47 Å / 代表コンフォーマー: 1