0.26 mM [U-100% 13C; U-100% 15N] CD3, 90% H2O/10% D2O
90% H2O/10% D2O
2
0.8 mM [U-100% 13C; U-100% 15N] CD3, 90% H2O/10% D2O
90% H2O/10% D2O
試料
濃度 (mg/ml)
構成要素
Isotopic labeling
Solution-ID
0.26mM
CD3-1
[U-100% 13C; U-100% 15N]
1
0.8mM
CD3-2
[U-100% 13C; U-100% 15N]
2
試料状態
イオン強度: 0.15 / pH: 6.5 / 圧: ambient / 温度: 298 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
Bruker Avance III
Bruker
AVANCEIII
800
1
Bruker Avance III
Bruker
AVANCEIII
600
2
-
解析
NMR software
名称
バージョン
開発者
分類
CYANA
3
Guntert, MumenthalerandWuthrich
構造決定
ARIA
1.2
Linge, O'DonoghueandNilges
精密化
NMRPipe
Delaglio, Grzesiek, Vuister, Zhu, PfeiferandBax
解析
CARA
KellerandWuthrich
chemicalshiftassignment
CARA
KellerandWuthrich
データ解析
CARA
KellerandWuthrich
peakpicking
TopSpin
BrukerBiospin
collection
TALOS
Cornilescu, DelaglioandBax
geometryoptimization
精密化
手法: simulated annealing / ソフトェア番号: 1
NMR constraints
NOE constraints total: 792 / NOE intraresidue total count: 219 / NOE long range total count: 251 / NOE medium range total count: 109 / NOE sequential total count: 213 / Protein chi angle constraints total count: 0 / Protein other angle constraints total count: 0 / Protein phi angle constraints total count: 42 / Protein psi angle constraints total count: 43
代表構造
選択基準: closest to the average
NMRアンサンブル
Average torsion angle constraint violation: 0.195 ° 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: 20 / 登録したコンフォーマーの数: 9 / Maximum lower distance constraint violation: 0 Å / Maximum torsion angle constraint violation: 3 ° / Maximum upper distance constraint violation: 0.07 Å
NMR ensemble rms
Distance rms dev: 0.009 Å / Distance rms dev error: 0 Å