SHEET The sheet structure of this molecule is bifurcated. In order to represent this feature in the ...SHEET The sheet structure of this molecule is bifurcated. In order to represent this feature in the sheet report below, two sheets are defined. Strands 1,2 and 3 in sheet A and B are identical.
Text: The structure was determined using triple-resonance NMR spectroscopy. Automatic backbone resonance assignments were made using AUTOASSIGN. Automatic NOESY assignments as well as distance and ...Text: The structure was determined using triple-resonance NMR spectroscopy. Automatic backbone resonance assignments were made using AUTOASSIGN. Automatic NOESY assignments as well as distance and hydrogen bond restraints were determined using the AUTOSTRUCTURE program. Dihedral angle restraints were determined using HYPER and TALOS. Backbone conformations for residues 1-5, 25-26, 66, 101-108 are not well-defined [S(phi) + S(psi) < 1.8] in this solution NMR structure.
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試料調製
詳細
Solution-ID
内容
溶媒系
1
1.0 mM ER14 U-15N,13C in 20mM MES, 50mM NaCl, 5mM DTT, pH 6.5
95% H2O/5% D2O
2
1.0 mM ER14 U-15N,13C in 20mM MES, 50mM NaCl, 5mM DTT, pH 6.5
95% H2O/5% D2O
試料状態
イオン強度: 50 mM NaCl / pH: 6.5 / 圧: ambient / 温度: 293 K
結晶化
*PLUS
手法: その他 / 詳細: NMR
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NMR測定
放射
プロトコル: SINGLE WAVELENGTH / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray
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
Varian INOVA
Varian
INOVA
500
1
Varian INOVA
Varian
INOVA
600
2
Varian INOVA
Varian
INOVA
750
3
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解析
NMR software
名称
バージョン
開発者
分類
VNMR
6.1B
VARIANInc.
collection
NMRPipe
2.1
Delaglio, Bax
解析
Sparky
3.106
Goddard, Kneller
データ解析
AutoAssign
1.9
Moseley, Zimmerman, Montelione
データ解析
AutoStructure
1.1.2
Huang, Montelione
構造決定
HYPER
2.7
Tejero, Montelione
構造決定
TALOS
2.1
Cornilescu, Delaglio, Bax
構造決定
DYANA
1.5
Guntert
精密化
X-PLOR
2.0.4 (NIH)
Brunger
精密化
PdbStat
3.27
Tejero, Montelione
データ解析
AutoStructure
1.1.2
Huang
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 1419 conformationally-restricting NOE-derived distance restraints, 210 dihedral angle restraints, and 78 hydrogen bond restraints. Initial structure ...詳細: The structures are based on a total of 1419 conformationally-restricting NOE-derived distance restraints, 210 dihedral angle restraints, and 78 hydrogen bond restraints. Initial structure determination was performed by torsion angle dynamics (DYANA). The final structures submitted were refined by simulated annealing (XPLOR).
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 the lowest energy 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: 10