Text: All 3D data were collected with non-uniform sampling
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試料調製
詳細
Solution-ID
内容
溶媒系
1
1 mM [U-100% 13C; U-100% 15N] putative thiol-disulfide oxidoreductase, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT, 1 mM EDTA, 10 % [U-100% 2H] D2O, 0.2 mM DSS, 90% H2O, 10% D2O
90% H2O/10% D2O
2
1 mM [U-100% 13C; U-100% 15N] putative thiol-disulfide oxidoreductase, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT, 1 mM EDTA, 100 % [U-100% 2H] D2O, 0.2 mM DSS, 100% D2O
100% D2O
試料
濃度 (mg/ml)
構成要素
Isotopic labeling
Solution-ID
1mM
putative thiol-disulfide oxidoreductase-1
[U-100% 13C; U-100% 15N]
1
20mM
sodium phosphate-2
1
50mM
sodium chloride-3
1
1mM
DTT-4
1
1mM
EDTA-5
1
10 %
D2O-6
[U-100% 2H]
1
0.2mM
DSS-7
1
1mM
putative thiol-disulfide oxidoreductase-8
[U-100% 13C; U-100% 15N]
2
20mM
sodium phosphate-9
2
50mM
sodium chloride-10
2
1mM
DTT-11
2
1mM
EDTA-12
2
100 %
D2O-13
[U-100% 2H]
2
0.2mM
DSS-14
2
試料状態
イオン強度: 70 / pH: 5.8 / 圧: 1 atm / 温度: 303 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
Varian Inova
Varian
INOVA
600
1
Bruker DRX
Bruker
DRX
600
2
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解析
NMR software
名称
バージョン
開発者
分類
CNS
BrungerA. T. et.al.
精密化
CCPN_Analysis
2.1.5
CCPN
データ解析
NMRPipe
Delaglio, Grzesiek, Vuister, Zhu, PfeiferandBax
解析
MddNMR
1.8
Orekhov, Jaravine, Maxim, Kazimiercsuk
解析
MDDGUI
1
Gutmanas, Arrowsmith
解析
精密化
手法: simulating annealing / ソフトェア番号: 1 / 詳細: Refinement in a box of water
NMR constraints
NOE constraints total: 2343 / NOE intraresidue total count: 584 / NOE long range total count: 635 / NOE medium range total count: 430 / NOE sequential total count: 610 / Hydrogen bond constraints total count: 76 / Protein chi angle constraints total count: 0 / Protein other angle constraints total count: 0 / Protein phi angle constraints total count: 82 / Protein psi angle constraints total count: 81
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: 20 structures for 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