20mM mM sodium phosphate, 5 % [U-99% 2H] D2O, 50 mM sodium chloride, 0.2-0.5 mM [U-13C; U-15N; U-2H] protein, 95% H2O/5% D2O
95% H2O/5% D2O
2
20mM mM sodium phosphate, 5 % [U-99% 2H] D2O, 50 mM sodium chloride, 0.2-0.5 mM [U-13C; U-15N; U-2H; ILVmethyl-1H] protein, 95% H2O/5% D2O
95% H2O/5% D2O
3
20mM mM sodium phosphate, 5 % [U-99% 2H] D2O, 50 mM sodium chloride, 0.2-0.5 mM [U-15N; U-2H] protein, 5.5 % Ac/Bis-Ac, 20 % DADMAC, 95% H2O/5% D2O
95% H2O/5% D2O
4
20mM mM sodium phosphate, 5 % [U-99% 2H] D2O, 200 mM sodium chloride, 0.2-0.5 mM [U-15N; U-2H] protein, 7.5 % Pf1 phage, 95% H2O/5% D2O
95% H2O/5% D2O
5
20mM mM sodium phosphate, 5 % [U-99% 2H] D2O, 50 mM sodium chloride, 0.2-0.5 mM [ILVmethyl-13C; U-15N; U-2H; ILVmethyl-1H] protein, 95% H2O/5% D2O
95% H2O/5% D2O
6
20mM mM sodium phosphate, 5 % [U-99% 2H] D2O, 50 mM sodium chloride, 0.2-0.5 mM [U-15N; U-2H] protein, 95% H2O/5% D2O
95% H2O/5% D2O
試料
濃度 (mg/ml)
単位
構成要素
Isotopic labeling
Conc. range (mg/ml)
Solution-ID
20mM
sodium phosphate-1
1
5 %
D2O-2
[U-99% 2H]
1
50mM
sodium chloride-3
1
mM
entity-4
[U-13C; U-15N; U-2H]
0.2-0.5
1
20mM
sodium phosphate-5
2
5 %
D2O-6
[U-99% 2H]
2
50mM
sodium chloride-7
2
mM
entity-8
[U-13C; U-15N; U-2H; ILVmethyl-1H]
0.2-0.5
2
20mM
sodium phosphate-9
3
5 %
D2O-10
[U-99% 2H]
3
50mM
sodium chloride-11
3
mM
entity-12
[U-15N; U-2H]
0.2-0.5
3
5.5 %
Ac/Bis-Ac-13
3
20 %
DADMAC-14
3
20mM
sodium phosphate-15
4
5 %
D2O-16
[U-99% 2H]
4
200mM
sodium chloride-17
4
mM
entity-18
[U-15N; U-2H]
0.2-0.5
4
7.5 %
Pf1 phage-19
4
20mM
sodium phosphate-20
5
5 %
D2O-21
[U-99% 2H]
5
50mM
sodium chloride-22
5
mM
entity-23
[ILVmethyl-13C; U-15N; U-2H; ILVmethyl-1H]
0.2-0.5
5
20mM
sodium phosphate-24
6
5 %
D2O-25
[U-99% 2H]
6
50mM
sodium chloride-26
6
mM
entity-27
[U-15N; U-2H]
0.2-0.5
6
試料状態
Conditions-ID
イオン強度
pH
圧 (kPa)
温度 (K)
1
0.110
6.5
ambient
285K
2
0.260
6.5
ambient
285K
-
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
900
1
Bruker Avance
Bruker
Avance
600
2
Bruker Avance
Bruker
Avance
800
3
Bruker Avance
Bruker
Avance
600
4
-
解析
NMR software
名称
バージョン
開発者
分類
nmrPipe
Delaglio, ZhengrongandBax
データ解析
sparky
Goddard
chemicalshiftassignment
TOPSPIN
3.1
BrukerBiospin
collection
CS-Rosetta
3
Shen, Vernon, BakerandBax
構造決定
CS-Rosetta
精密化
精密化
手法: RASREC / ソフトェア番号: 1 詳細: The high degree of order obtained for residues 21-22 and 175-176 in the deposited ensemble is inconsistent with the chemical shift-derived order parameters (<0.7) that suggest some residual mobility for these residues
NMR constraints
NOE constraints total: 67 / NOE intraresidue total count: 0 / NOE long range total count: 67 / NOE medium range total count: 0 / NOE sequential total count: 0
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: 10000 / 登録したコンフォーマーの数: 10 / Maximum lower distance constraint violation: 1.5 Å / Maximum upper distance constraint violation: 4 Å
NMR ensemble rms
Distance rms dev: 0 Å / Distance rms dev error: 0 Å