Text: The sample was not very stable and multiple samples were made (same conditions) to collect the data.
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試料調製
詳細
内容: 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 93% H2O/7% D2O 溶媒系: 93% H2O/7% D2O
試料
濃度 (mg/ml)
構成要素
Solution-ID
100mM
sodium chloride-1
1
20mM
TRIS-2
1
1mM
DTT-3
1
試料状態
イオン強度: .12 / pH: 7 / 圧: ambient / 温度: 293 K
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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
Agilent INOVA
Agilent
INOVA
600
1
Agilent INOVA
Agilent
INOVA
500
2
Agilent VNMRS
Agilent
VNMRS
750
3
Agilent VNMRS
Agilent
VNMRS
800
4
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解析
NMR software
名称
バージョン
開発者
分類
CYANA
2.1
Guntert, MumenthalerandWuthrich
構造決定
CNS
1.1
Brunger, Adams, Clore, Gros, NilgesandRead
精密化
Felix
2007
AccelrysSoftwareInc.
解析
Sparky
3.115
Goddard
データ解析
Sparky
3.115
Goddard
peakpicking
PSVS
1.5
BhattacharyaandMontelione
データ解析
精密化
手法: molecular dynamics / ソフトェア番号: 1 詳細: 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 ...詳細: 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 0% 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.
NMR constraints
NOE constraints total: 357 / Protein phi angle constraints total count: 36 / Protein psi angle constraints total count: 36