structures with acceptable covalent geometry,structures with favorable non-bond energy,structures with the least restraint violations,structures with the lowest energy,target function
Text: The structure was determined using triple-resonance and isotope filtered NMR spectroscopy.
-
試料調製
詳細
Solution-ID
内容
溶媒系
1
1 mM of U-15N,13C MMP-13 in an equimolar complex with WAY-151693 in a buffer containing 10 mM deuterated Tris-Base, 100 mM NaCl, 5 mM CaCl2, 0.1 mM ZnCl2, 2 mM NaN3, 10 mM deuterated DTT, in 100% D2O at pH 6.5 and 35C
100% D2O
2
1 mM of U-15N,13C MMP-13 in an equimolar complex with WAY-151693 in a buffer containing 10 mM deuterated Tris-Base, 100 mM NaCl, 5 mM CaCl2, 0.1 mM ZnCl2, 2 mM NaN3, 10 mM deuterated DTT, in 90% H2O, 10% D2O at pH 6.5 and 35C
90% H2O/10% D2O
3
1 mM of U-15N MMP-13 in an equimolar complex with WAY-151693 in a buffer containing 10 mM deuterated Tris-Base, 100 mM NaCl, 5 mM CaCl2, 0.1 mM ZnCl2, 2 mM NaN3, 10 mM deuterated DTT, in 90% H2O, 10% D2O at pH 6.5 and 35C
90% H2O/10% D2O
試料状態
イオン強度: 10 mM deuterated Tris-Base, 100 mM NaCl, 5 mM CaCl2, 0.1 mM ZnCl2, 2 mM NaN3, 10 mM deuterated DTT pH: 6.5 / 圧: ambient / 温度: 308 K
結晶化
*PLUS
手法: other / 詳細: NMR
-
NMR測定
NMRスペクトロメーター
タイプ: Bruker AMX 2 / 製造業者: Bruker / モデル: AMX 2 / 磁場強度: 600 MHz
-
解析
NMR software
名称
バージョン
開発者
分類
XwinNMR
2
Bruker
collection
NMRPipe
1.7
Delaglio
解析
X-PLOR
3.84
Brunger
構造決定
PIPP
4.2.8
Garrett
データ解析
X-PLOR
3.84
Brunger
精密化
精密化
手法: distance geometry simulated annealing / ソフトェア番号: 1 詳細: structures calculated were based on 3280 experimental NMR restraints, consisting of 2415 approximate interproton distance restraints, 47 distance restraints between MMP-13 and WAY-151693, 5 ...詳細: structures calculated were based on 3280 experimental NMR restraints, consisting of 2415 approximate interproton distance restraints, 47 distance restraints between MMP-13 and WAY-151693, 5 intramolecular distance restraints for WAY-151693, 88 distance restraints for 44 backbone hydrogen bonds, 391 torsion angle restraints, 103 3JNHa restraints 123 Ca restraints and 108 Cb restraints. The structure was also refined using a conformational database.
NMRアンサンブル
コンフォーマー選択の基準: structures with acceptable covalent geometry,structures with favorable non-bond energy,structures with the least restraint violations,structures with the lowest ...コンフォーマー選択の基準: structures with acceptable covalent geometry,structures with favorable non-bond energy,structures with the least restraint violations,structures with the lowest energy,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: 30