0.015-0.030 mM protein_1, 0.10 mM [U-100% 15N] protein_2, 20 mM HEPES, 150 mM sodium chloride, 0.01 w/v sodium azide, 90% H2O/10% D2O
90% H2O/10% D2O
2
0.015-0.030 mM protein_1, 0.10 mM [U-100% 15N] protein_2, 20 mM HEPES, 150 mM sodium chloride, 0.01 w/v sodium azide, 90% H2O/10% D2O
90% H2O/10% D2O
3
0.9 mM [U-100% 15N] protein_1, 150 mM sodium chloride, 0.01 w/v sodium azide, 20 mM sodium phosphate, 90% H2O/10% D2O
90% H2O/10% D2O
4
0.9 mM [U-100% 15N] protein_2, 150 mM sodium chloride, 0.01 w/v sodium azide, 20 mM sodium phosphate, 90% H2O/10% D2O
90% H2O/10% D2O
試料
濃度 (mg/ml)
単位
構成要素
Isotopic labeling
Conc. range (mg/ml)
Solution-ID
mM
entity_1-1
0.015-0.030
1
0.10mM
entity_2-2
[U-100% 15N]
1
20mM
HEPES-3
1
150mM
sodium chloride-4
1
0.01w/v
sodium azide-5
1
mM
entity_1-6
0.015-0.030
2
0.10mM
entity_2-7
[U-100% 15N]
2
20mM
HEPES-8
2
150mM
sodium chloride-9
2
0.01w/v
sodium azide-10
2
0.9mM
entity_1-11
[U-100% 15N]
3
150mM
sodium chloride-12
3
0.01w/v
sodium azide-13
3
20mM
sodium phosphate-14
3
0.9mM
entity_2-15
[U-100% 15N]
4
150mM
sodium chloride-16
4
0.01w/v
sodium azide-17
4
20mM
sodium phosphate-18
4
試料状態
Conditions-ID
イオン強度
pH
圧 (kPa)
温度 (K)
1
0.16
7
ambient
295K
2
0.2
7
ambient
295K
-
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
Bruker
AVANCE
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
NMRPipe
Delaglio, ZhengrongandBax
解析
NMRView
Johnson, OneMoonScientific
peakpicking
CARA
KellerandWuthrich
chemicalshiftassignment
CNS
2
Brunger, Adams, Clore, Gros, NilgesandRead
calculationengine
HADDOCK
2.1
AlexandreBonvin
data-driven docking using cns as structure calculation engine
TopSpin
BrukerBiospin
nmrspectraacquisition
HADDOCK
2.1
AlexandreBonvin
精密化
CNS
2
Brunger, Adams, Clore, Gros, NilgesandRead
精密化
精密化
手法: Rigid-body, torsion angle simulated annealing, Cartesian Molecular dynamics ソフトェア番号: 1 詳細: HADDOCK modelling consists of (i) rigid-body docking, (ii) semi-flexible refinement stage and (iii) final refinement in explicit solvent., Final gentle water simulated annealing refinement ...詳細: HADDOCK modelling consists of (i) rigid-body docking, (ii) semi-flexible refinement stage and (iii) final refinement in explicit solvent., Final gentle water simulated annealing refinement protocol using molecular dynamics in Cartesian space.
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: target function / 計算したコンフォーマーの数: 400 / 登録したコンフォーマーの数: 10