内容: 0.2-0.3 mM [U-95% 13C; U-95% 15N] cNTnC, 2-2.5 mM sTnI(115-131), 0.25 mM DSS, 100 mM potassium chloride, 10 mM imidazole, 10 mM Calcium, 95% H2O/5% D2O 溶媒系: 95% H2O/5% D2O
試料
濃度 (mg/ml)
単位
構成要素
Isotopic labeling
Conc. range (mg/ml)
Solution-ID
mM
cNTnC-1
[U-95% 13C; U-95% 15N]
0.2-0.3
1
mM
sTnI(115-131)-2
2-2.5
1
0.25mM
DSS-3
1
100mM
potassium chloride-4
1
10mM
imidazole-5
1
10mM
Calcium-6
1
試料状態
イオン強度: 0.12 / pH: 6 / 圧: ambient / 温度: 303 K
-
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 Unity
Varian
UNITY
600
1
Varian INOVA
Varian
INOVA
500
2
-
解析
NMR software
名称
開発者
分類
VnmrJ
Varian
collection
PSVS
BhattacharyaandMontelione
精密化
PSVS
BhattacharyaandMontelione
データ解析
NMRDraw
Delaglio, Grzesiek, Vuister, Zhu, PfeiferandBax
データ解析
NMRDraw
Delaglio, Grzesiek, Vuister, Zhu, PfeiferandBax
解析
NMRPipe
Delaglio, Grzesiek, Vuister, Zhu, PfeiferandBax
解析
NMRView
Johnson, OneMoonScientific
chemicalshiftassignment
NMRView
Johnson, OneMoonScientific
peakpicking
NMRView
Johnson, OneMoonScientific
データ解析
X-PLOR NIH
Schwieters, Kuszewski, TjandraandClore
geometryoptimization
X-PLOR NIH
Schwieters, Kuszewski, TjandraandClore
精密化
精密化
手法: simulated annealing / ソフトェア番号: 1 詳細: semi-rigid simulated annealing. sTnI was docked onto cNTnC. cNTnC backbone was kept rigid and side chain's were allowed to rotate.
NMR constraints
NOE constraints total: 274 / NOE intraresidue total count: 99 / NOE long range total count: 54 / NOE medium range total count: 56 / NOE sequential total count: 65 / Protein chi angle constraints total count: 0 / Protein phi angle constraints total count: 6 / Protein psi angle constraints total count: 7
代表構造
選択基準: fewest violations
NMRアンサンブル
コンフォーマー選択の基準: structures with the least restraint violations 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: 10