Text: The structure was determined using triple-resonance NMR spectroscopy. Automatic backbone resonance assignments were made using AutoAssign. Side-chain assignments were made manually. Automatic ...Text: The structure was determined using triple-resonance NMR spectroscopy. Automatic backbone resonance assignments were made using AutoAssign. Side-chain assignments were made manually. Automatic NOE assignments were made using AutoStructure. Dihedral angle restraints were made using Hyper and Talos. The SPINS database software was used as an integrating agent. PSVS was used to validate structure quality.
イオン強度: 100 mM NaCl, 5 mM CaCl2 / pH: 6.5 / 圧: 1 atm / 温度: 293 K
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NMR測定
放射
プロトコル: SINGLE WAVELENGTH / 単色(M)・ラウエ(L): M
放射波長
相対比: 1
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
500
1
Varian INOVA
Varian
INOVA
600
2
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解析
NMR software
名称
バージョン
開発者
分類
DYANA
1.5
Guentert, etal
精密化
AutoStructure
2.0.0
Huang
構造決定
AutoAssign
1.14
Moseley, etal
データ解析
NMRPipe
2.1
Delaglio, etal
解析
VNMR
6.1B
Varian
collection
XwinNMR
3.5
Bruker
collection
PdbStat
4.01
TejeroandMontelione
構造決定
HYPER
3.2
TejeroandMontelione
構造決定
TALOS
2.1
Cornilescu, etal
構造決定
SPINS
5
Baran
データ解析
PSVS
1
Bhattacharya
精密化
精密化
手法: torsion angle dynamics simulated annealing / ソフトェア番号: 1 詳細: The structures are based on a total of 912 conformationally-restricting noe-derived distance restraints, 216 dihedral restraints and 54 hydrogen bond restraints.
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: Structures with lowest energy 計算したコンフォーマーの数: 56 / 登録したコンフォーマーの数: 10