分子量: 3313.892 Da / 分子数: 1 / 由来タイプ: 合成 詳細: Assembled by Fmoc based SPPS and combined with entity 2 using regioselective disulphide bond formation 由来: (合成) Homo sapiens (ヒト) / 参照: UniProt: P04090
#2: タンパク質・ペプチド
RelaxinAchain
分子量: 2659.186 Da / 分子数: 1 / 由来タイプ: 合成 詳細: Assembled by Fmoc based SPPS and combined with entity 1 using regioselective disulphide bond formation 由来: (合成) Homo sapiens (ヒト) / 参照: UniProt: P04090
Has protein modification
Y
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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 DQF-COSY
1
2
1
2D 1H-1H TOCSY
1
3
1
2D 1H-1H NOESY
1
4
2
2D 1H-1H TOCSY
1
5
2
2D 1H-1H NOESY
1
6
2
2D 1H-13C HSQC
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試料調製
詳細
Solution-ID
内容
溶媒系
1
1mMprotein_1, 1mMprotein_2, 90% H2O/10% D2O
90% H2O/10% D2O
2
1mMprotein_1, 1mMprotein_2, 100% D2O
100% D2O
試料
濃度 (mg/ml)
構成要素
Solution-ID
1mM
entity_1-1
1
1mM
entity_2-2
1
1mM
entity_1-3
2
1mM
entity_2-4
2
試料状態
イオン強度: 0 / pH: 4 / 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: Bruker Avance / 製造業者: Bruker / モデル: AVANCE / 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
TopSpin
2.3
BrukerBiospin
collection
TopSpin
2.3
BrukerBiospin
解析
CARA
KellerandWuthrich
データ解析
CARA
KellerandWuthrich
peakpicking
CYANA
2
Guntert, MumenthalerandWuthrich
構造決定
CNS
2.1
Brunger, Adams, Clore, Gros, NilgesandRead
精密化
精密化
手法: simulated annealing / ソフトェア番号: 1 詳細: Structures were calculated using Cartesian dynamics in CNS and subsequently refined and energy minimised in explicit solvent.
NMR constraints
NOE constraints total: 349 / NOE intraresidue total count: 0 / NOE long range total count: 67 / NOE medium range total count: 78 / NOE sequential total count: 204 / Hydrogen bond constraints total count: 30 / Protein chi angle constraints total count: 9 / Protein other angle constraints total count: 0 / Protein phi angle constraints total count: 45 / Protein psi angle constraints total count: 35
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 / Maximum torsion angle constraint violation: 2.8 ° / Maximum upper distance constraint violation: 0.3 Å