イオン強度: 0.001 mM / pH: 6.8 / 圧: AMBIENT / 温度: 298 K
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NMR測定
NMRスペクトロメーター
タイプ: Bruker DRX / 製造業者: Bruker / モデル: DRX / 磁場強度: 600 MHz
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解析
NMR software
名称
バージョン
開発者
分類
X-PLOR NIH
2.9.3
Schwieters, Kuszewski, TjandraandClore
精密化
TopSpin
BrukerBiospin
collection
NMRPipe
2004
Delaglio, Grzesiek, Vuister, Zhu, PfeiferandBax
解析
XEASY
1.3
Bartelsetal.
データ解析
CYANA
2.1
Guntert, MumenthalerandWuthrich
構造決定
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, CXCL12 STRUCTURES ...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, CXCL12 STRUCTURES ARE BASED ON A TOTAL OF 1140 NOE CONSTRAINTS ( 393 INTRA, 239 SEQUENTIAL, 168 MEDIUM, 340 LONG RANGE) AND 50 PHI AND PSI DIHEDRAL ANGLE CONSTRAINTS.
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