0.3-0.7 mM [U-13C; U-15N] M-TTR, 50 mM MES, 100 mM sodium chloride, 5 mM DTT, 0.1 mM DSS, 90% H2O/10% D2O
90% H2O/10% D2O
2
0.7 mM [U-13C; U-15N] M-TTR, 50 mM MES, 100 mM sodium chloride, 5 mM DTT, 0.1 mM DSS, 100% D2O
100% D2O
試料
濃度 (mg/ml)
単位
構成要素
Isotopic labeling
Conc. range (mg/ml)
Solution-ID
mM
M-TTR-1
[U-13C; U-15N]
0.3-0.7
1
50mM
MES-2
1
100mM
sodium chloride-3
1
5mM
DTT-4
1
0.1mM
DSS-5
1
0.7mM
M-TTR-6
[U-13C; U-15N]
2
50mM
MES-7
2
100mM
sodium chloride-8
2
5mM
DTT-9
2
0.1mM
DSS-10
2
試料状態
イオン強度: 0.1 / pH: 6.5 / 圧: 50 0 / 温度: 298 K
-
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: 700 MHz
-
解析
NMR software
名称
開発者
分類
TopSpin
BrukerBiospin
collection
TopSpin
BrukerBiospin
解析
NMRPipe
Delaglio, Grzesiek, Vuister, Zhu, PfeiferandBax
解析
Sparky
Goddard
peakpicking
Sparky
Goddard
chemicalshiftassignment
Sparky
Goddard
データ解析
CYANA
Guntert, MumenthalerandWuthrich
構造決定
CYANA
Guntert, MumenthalerandWuthrich
精密化
TALOS
Cornilescu, DelaglioandBax
データ解析
精密化
手法: simulated annealing / ソフトェア番号: 1
NMR constraints
NOE constraints total: 2037 / NOE intraresidue total count: 461 / NOE long range total count: 714 / NOE medium range total count: 243 / NOE sequential total count: 619 / Hydrogen bond constraints total count: 100 / Protein chi angle constraints total count: 21 / Protein phi angle constraints total count: 80 / Protein psi angle constraints total count: 83
代表構造
選択基準: lowest energy
NMRアンサンブル
Average torsion angle constraint violation: 1.95 ° 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: 200 / 登録したコンフォーマーの数: 20 / Maximum lower distance constraint violation: 0.27 Å / Maximum torsion angle constraint violation: 4.06 ° / Maximum upper distance constraint violation: 0.18 Å / 代表コンフォーマー: 1 / Torsion angle constraint violation method: rms
NMR ensemble rms
Distance rms dev: 0.0065 Å / Distance rms dev error: 0.0008 Å