- PDB-6ali: Solution NMR structure of a putative thioredoxin (ECH_0218) in th... -
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IDまたはキーワード:
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基本情報
登録情報
データベース: PDB / ID: 6ali
タイトル
Solution NMR structure of a putative thioredoxin (ECH_0218) in the oxidized state from Ehrlichia chaffeensis, the etiological agent responsible for human monocytic ehrlichiosis. Seattle Structural Genomics Center for Infectious Disease target EhchA.00546.a
要素
Thioredoxin
キーワード
OXIDOREDUCTASE / SSGCID / INFECTIOUS DISEASES / THIOREDOXIN / HUMAN MONOCYTIC EHRLICHIOSIS / TICK DISEASES / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease
機能・相同性
Thioredoxin / Thioredoxin / Thioredoxin, conserved site / Thioredoxin family active site. / protein-disulfide reductase activity / Thioredoxin domain profile. / Thioredoxin domain / Thioredoxin-like superfamily / Thioredoxin
タイプ: solution 内容: 0.1 mM sodium chloride, 0.02 mM TRIS, 93% H2O/7% D2O Label: sample_1 / 溶媒系: 93% H2O/7% D2O
試料
濃度 (mg/ml)
構成要素
Isotopic labeling
Solution-ID
0.1mM
sodiumchloride
naturalabundance
1
0.02mM
TRIS
naturalabundance
1
試料状態
イオン強度: 0.12 M / Ionic strength err: 0.004 / Label: sample_1 / pH: 7.0 / PH err: 0.1 / 圧: ambient atm / 温度: 293 K / Temperature err: 0.1
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NMR測定
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 VXRS
Varian
VXRS
750
1
Varian VXRS
Varian
VXRS
800
2
Varian VXRS
Varian
VXRS
600
3
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解析
NMR software
名称
バージョン
開発者
分類
CNS
1.1
BrungerA. T. et.al.
精密化
CYANA
2.1
Guntert, MumenthalerandWuthrich
structurecalculation
Felix
2007
AccelrysSoftwareInc.
解析
Sparky
3.115
Goddard
データ解析
PSVS
1.5
BhattacharyaandMontelione
データ解析
TALOS
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Cornilescu, DelaglioandBax
データ解析
精密化
手法: torsion angle dynamics / ソフトェア番号: 2 詳細: Proline 97 was fixed in the cis-position based on all other Thioredoxin structures. STRUCTURE DETERMINATION WAS PERFORMED ITERATIVELY USING CYANA (AUTOMATED NOESY ASSIGNMENTS). A TOTAL OF 20 ...詳細: Proline 97 was fixed in the cis-position based on all other Thioredoxin structures. STRUCTURE DETERMINATION WAS PERFORMED ITERATIVELY USING CYANA (AUTOMATED NOESY ASSIGNMENTS). A TOTAL OF 20 STRUCTURES OUT OF 100 WITH LOWEST TARGET FUNCTION FROM THE FINAL CYANA CALCULATION WERE TAKEN AND REFINED BY RESTRAINED MOLECULAR DYNAMICS/ENERGY MINIMIZATION IN EXPLICIT WATER (CNS) AFTER ADDING 5% TO THE UPPER BOUNDARY LIMIT OF THE DISTANCE RESTRAINTS AND THE VDW LIMIT TO THE LOWER RESTRAINT. PARAM19 WAS USED FOR THE WATER REFINEMENT CALCULATIONS.
代表構造
選択基準: closest to the average
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