内容: 1 mM [U-100% 13C; U-100% 15N] AsnRS, 20 mM sodium phosphate, 50 mM sodium chloride, 0.02 % sodium azide, 90% H2O, 10% D2O 溶媒系: 90% H2O/10% D2O
試料
濃度 (mg/ml)
構成要素
Isotopic labeling
Solution-ID
1mM
AsnRS-1
[U-100% 13C; U-100% 15N]
1
20mM
sodium phosphate-2
1
50mM
sodium chloride-3
1
0.02 %
sodium azide-4
1
試料状態
イオン強度: 53 / 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: Bruker Avance III / 製造業者: Bruker / モデル: AVANCE III / 磁場強度: 500 MHz
-
解析
NMR software
名称
バージョン
開発者
分類
NMRPipe
Delaglio, Grzesiek, Vuister, Zhu, PfeiferandBax
解析
XEASY
Bartelsetal.
データ解析
GARANT
2.2
Bartels, Guntert, BilleterandWuthrich
chemicalshiftassignment
CYANA
2.1
Guntert, MumenthalerandWuthrich
構造決定
CYANA
2.1
Guntert, MumenthalerandWuthrich
精密化
X-PLOR NIH
Schwieters, Kuszewski, TjandraandClore
精密化
TopSpin
2.1
BrukerBiospin
collection
精密化
手法: molecular dynamics / ソフトェア番号: 1 詳細: AUTOMATED METHODS WERE USED FOR BACKBONE CHEMICAL SHIFT ASSIGNMENT AND ITERATIVE NOE REFINEMENT. FINAL STRUCTURES WERE OBTAINED BY MOLECULAR DYNAMICS IN EXPLICIT SOLVENT. STRUCTURES ARE BASED ...詳細: AUTOMATED METHODS WERE USED FOR BACKBONE CHEMICAL SHIFT ASSIGNMENT AND ITERATIVE NOE REFINEMENT. FINAL STRUCTURES WERE OBTAINED BY MOLECULAR DYNAMICS IN EXPLICIT SOLVENT. STRUCTURES ARE BASED ON A TOTAL OF 1353 NOE CONSTRAINTS (401 INTRA, 210 SEQUENTIAL, 255 MEDIUM, AND 487 LONG RANGE) AND 122 PHI AND PSI DIHEDRAL ANGLE CONSTRAINTS.
NMR constraints
NOE constraints total: 1353 / NOE intraresidue total count: 401 / NOE long range total count: 487 / NOE medium range total count: 255 / NOE sequential total count: 210
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: 100 / 登録したコンフォーマーの数: 20