THE SEQUENCE OF THIS PROTEIN WAS NOT AVAILABLE AT THE UNIPROT KNOWLEDGEBASE DATABASE (UNIPROTKB) AT ...THE SEQUENCE OF THIS PROTEIN WAS NOT AVAILABLE AT THE UNIPROT KNOWLEDGEBASE DATABASE (UNIPROTKB) AT THE TIME OF DEPOSITION.
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実験情報
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実験
実験
手法: 溶液NMR 詳細: High resolution NMR solution structure of a theta-defensin analogue containing the RGD integrin-binding sequence. Head-to-tail (Arg-Gly) cyclic peptide.
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-13C HSQC
1
4
1
2D DQF-COSY
1
5
2
2D 1H-1H ECOSY
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試料調製
詳細
Solution-ID
内容
溶媒系
1
0.9 mM [Asp2,11]RTD-1-1, 10 uM DSS-2, 90% H2O/10% D2O
90% H2O/10% D2O
2
0.5 mM [Asp2,11]RTD-1-3, 10 uM DSS-4, 100% D2O
100% D2O
試料
濃度 (mg/ml)
構成要素
Solution-ID
0.9mM
[Asp2,11]RTD-1-1
1
10uM
DSS-2
1
0.5mM
[Asp2,11]RTD-1-3
2
10uM
DSS-4
2
試料状態
pH: 3 / 圧: ambient / 温度: 298 K
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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 Avance
Bruker
AVANCE
500
1
Bruker Avance
Bruker
AVANCE
600
2
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解析
NMR software
名称
バージョン
開発者
分類
CcpNmr
2.1
CCPN
データ解析
CcpNmr
2.1
CCPN
chemicalshiftassignment
CcpNmr
2.1
CCPN
peakpicking
TopSpin
2.1
BrukerBiospin
collection
TopSpin
2.1
BrukerBiospin
解析
CYANA
3
Guntert, MumenthalerandWuthrich
構造決定
CNS
2.1
Brunger, Adams, Clore, Gros, NilgesandRead
精密化
CYANA
精密化
精密化
手法: simulated annealing, torsion angle dynamics / ソフトェア番号: 1 詳細: Structures were calculated using the scripts from the RECOORD database., Used to calculate preliminary structures
NMR constraints
NOE constraints total: 102 / NOE intraresidue total count: 50 / NOE long range total count: 7 / NOE medium range total count: 5 / NOE sequential total count: 40 / Hydrogen bond constraints total count: 16 / Protein chi angle constraints total count: 8 / Protein other angle constraints total count: 0 / Protein phi angle constraints total count: 17 / Protein psi angle constraints total count: 15
代表構造
選択基準: lowest energy
NMRアンサンブル
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: 50 / 登録したコンフォーマーの数: 20 / 代表コンフォーマー: 1