50 mM sodium chloride, 20 mM sodium acetate, 1 mM [U-99% 13C; U-99% 15N] DEF19, 93% H2O/7% D2O
DEF19
93% H2O/7% D2O
solution
2
50 mM sodium chloride, 20 mM sodium acetate, 1 mM [U-99% 13C; U-99% 15N] DEF19-2, 100% D2O
DEF19-2
100% D2O
試料
濃度 (mg/ml)
構成要素
Isotopic labeling
Solution-ID
50mM
sodiumchloride
naturalabundance
1
20mM
sodiumacetate
naturalabundance
1
1mM
DEF19
[U-99% 13C; U-99% 15N]
1
50mM
sodiumchloride
naturalabundance
2
20mM
sodiumacetate
naturalabundance
2
1mM
DEF19-2
[U-99% 13C; U-99% 15N]
2
試料状態
イオン強度: 70 mM / Ionic strength err: 2 / Label: Condition_1 / pH: 5.4 / PH err: 0.1 / 圧: 1 atm / 温度: 293 K / Temperature err: 0.25
-
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 AVANCE
Bruker
AVANCE
750
2
Varian INOVA
Varian
INOVA
750
3
-
解析
NMR software
名称
バージョン
開発者
分類
Sparky
3.13
Goddard
データ解析
CYANA
2.1
Guntert, MumenthalerandWuthrich
structurecalculation
Felix
2007
AccelrysSoftwareInc.
解析
CNS
1.1
Brunger, Adams, Clore, Gros, NilgesandRead
精密化
PSVS
1.5
BhattacharyaandMontelione
データ解析
精密化
手法: torsion angle dynamics / ソフトェア番号: 4 詳細: STRUCTURE DETERMINATION WAS PERFORMED ITERATIVELY USING CYANA (AUTOMATED NOESY ASSIGNMENTS). A TOTAL OF 20 STRUCTURES OUT OF 100 WITH LOWEST TARGET FUNCTION FROM THE FINAL CYANA CALCULATION ...詳細: STRUCTURE DETERMINATION WAS PERFORMED ITERATIVELY USING CYANA (AUTOMATED NOESY ASSIGNMENTS). A TOTAL OF 20 STRUCTURES OUT OF 100 WITH LOWEST TARGET FUNCTION FROM THE FINAL CYANA CALCULATION WERE TAKEN AND REFINED BY RESTRAINED MOLECULAR DYNAMICS/ENERGY MINIMIZATION IN EXPLICIT WATER (CNS) AFTER ADDING 0% TO THE UPPER BOUNDARY LIMIT OF THE DISTANCE RESTRAINTS AND THE VDW LIMIT TO THE LOWER RESTRAINT. PARAM19 WAS USED FOR THE WATER REFINEMENT CALCULATIONS. Disulfide bond restraints were identified by mass spectrometer and are included in the "NOE" file.
代表構造
選択基準: closest to the average
NMRアンサンブル
コンフォーマー選択の基準: target function / 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: 19