0.5 mM [U-100% 13C; U-100% 15N] protein, 10 mM sodium phosphate, 10 mM TCEP, 1 mM DSS, 0.02 % sodium azide, 90% H2O/10% D2O
90% H2O/10% D2O
2
0.5 mM [U-100% 13C(1)] protein, 10 mM sodium phosphate, 10 mM TCEP, 0.02 % sodium azide, 1 mM DSS, 100% D2O
100% D2O
試料
濃度 (mg/ml)
構成要素
Isotopic labeling
Solution-ID
0.5mM
protein-1
[U-100% 13C; U-100% 15N]
1
10mM
sodium phosphate-2
1
10mM
TCEP-3
1
1mM
DSS-4
1
0.02 %
sodium azide-5
1
0.5mM
protein-6
[U-100% 13C(1)]
2
10mM
sodium phosphate-7
2
10mM
TCEP-8
2
0.02 %
sodium azide-9
2
1mM
DSS-10
2
試料状態
pH: 7.4 / 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
Varian INOVA
Varian
INOVA
800
1
Bruker Avance
Bruker
AVANCE
800
2
-
解析
NMR software
名称
バージョン
開発者
分類
AutoAssign
2.3.0
Zimmerman, Moseley, KulikowskiandMontelione
chemicalshiftassignment
CYANA
2.2.1
Guntert, MumenthalerandWuthrich
chemicalshiftassignment
X-PLOR NIH
2.25
Schwieters, Kuszewski, TjandraandClore
構造決定
TALOS
Cornilescu, DelaglioandBax
geometryoptimization
NMRDraw
Delaglio, Grzesiek, Vuister, Zhu, PfeiferandBax
解析
CCPN
2.1.5
CCPN
peakpicking
ARIA
2.3.2
Linge, O'DonoghueandNilges
waterrefinement
X-PLOR NIH
Schwieters, Kuszewski, TjandraandClore
精密化
精密化
手法: simulated annealing / ソフトェア番号: 1
NMR constraints
NOE constraints total: 1562 / NOE intraresidue total count: 345 / NOE long range total count: 583 / NOE medium range total count: 634 / Protein phi angle constraints total count: 54 / Protein psi angle constraints total count: 55
代表構造
選択基準: lowest energy
NMRアンサンブル
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: 20 / Maximum lower distance constraint violation: 0.25 Å / Maximum upper distance constraint violation: 0.34 Å