- PDB-2kd7: Solution NMR structure of F5/8 type C-terminal domain of a putati... -
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基本情報
登録情報
データベース: PDB / ID: 2kd7
タイトル
Solution NMR structure of F5/8 type C-terminal domain of a putative chitobiase from Bacteroides thetaiotaomicron. Northeast Structural Genomics Consortium target BtR324B
1.1 mM [U-100% 13C; U-100% 15N] BtR324B-1, 20 mM ammonium acetate-2, 200 mM sodium chloride-3, 5 mM calcium chloride-4, 10 mM DTT-5, 0.02 mM sodium azide-6, 95% H2O/5% D2O
95% H2O/5% D2O
2
1.1 mM [U-5% 13C; U-100% 15N] BtR324B-7, 20 mM ammonium acetate-8, 200 mM sodium chloride-9, 5 mM calcium chloride-10, 10 mM DTT-11, 0.02 mM sodium azide-12, 95% H2O/5% D2O
95% H2O/5% D2O
3
1.1 mM [U-5% 13C; U-100% 15N] BtR324B-13, 20 mM ammonium acetate-14, 200 mM sodium chloride-15, 5 mM calcium chloride-16, 10 mM DTT-17, 0.02 mM sodium azide-18, 7% polyacrylamide gel-19, 88% H2O/12% D2O
88% H2O/12% D2O
4
0.76 mM [U-5% 13C; U-100% 15N] BtR324B-20, 20 mM ammonium acetate-21, 200 mM sodium chloride-22, 5 mM calcium chloride-23, 10 mM DTT-24, 0.02 mM sodium azide-25, 4.2% polyethylene glycol-26, 1.5% hexanol-27, 88% H2O/12% D2O
88% H2O/12% D2O
試料
濃度 (mg/ml)
構成要素
Isotopic labeling
Solution-ID
1.1mM
BtR324B-1
[U-100% 13C; U-100% 15N]
1
20mM
ammonium acetate-2
1
200mM
sodium chloride-3
1
5mM
calcium chloride-4
1
10mM
DTT-5
1
0.02mM
sodium azide-6
1
1.1mM
BtR324B-7
[U-5% 13C; U-100% 15N]
2
20mM
ammonium acetate-8
2
200mM
sodium chloride-9
2
5mM
calcium chloride-10
2
10mM
DTT-11
2
0.02mM
sodium azide-12
2
1.1mM
BtR324B-13
[U-5% 13C; U-100% 15N]
3
20mM
ammonium acetate-14
3
200mM
sodium chloride-15
3
5mM
calcium chloride-16
3
10mM
DTT-17
3
0.02mM
sodium azide-18
3
7 %
polyacrylamide gel-19
3
0.76mM
BtR324B-20
[U-5% 13C; U-100% 15N]
4
20mM
ammonium acetate-21
4
200mM
sodium chloride-22
4
5mM
calcium chloride-23
4
10mM
DTT-24
4
0.02mM
sodium azide-25
4
4.2 %
polyethylene glycol-26
4
1.5 %
hexanol-27
4
試料状態
イオン強度: 215 / pH: 4.5 / 圧: ambient / 温度: 298 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
Bruker Avance
Bruker
AVANCE
900
1
Varian INOVA
Varian
INOVA
750
2
Varian INOVA
Varian
INOVA
600
3
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解析
NMR software
名称
バージョン
開発者
分類
VnmrJ
2.1B
Varian
collection
TopSpin
2.1
BrukerBiospin
collection
TopSpin
2.1
BrukerBiospin
解析
PROSA
6.0.2
Guntert
解析
CARA
1.8.4.2
KellerandWuthrich
データ解析
CARA
1.8.4.2
KellerandWuthrich
chemicalshiftassignment
CARA
1.8.4.2
KellerandWuthrich
peakpicking
AutoAssign
2.3.0
Zimmerman, Moseley, KulikowskiandMontelione
chemicalshiftassignment
TALOS
2007.068.09.07
Cornilescu, DelaglioandBax
データ解析
CNS
1.2.1
Brunger, Adams, Clore, Gros, NilgesandRead
精密化
CYANA
3
Guntert, MumenthalerandWuthrich
構造決定
PSVS
1.3
BhattacharyaandMontelione
structurevalidation
精密化
手法: simulated annealing / ソフトェア番号: 1 詳細: Structure determination was performed iteratively with CYANA v2.1 and CYANA v3.0 using NOE-based constraints, PHI and PSI dihedral angle constraints from TALOS, hydrogen bond constraints ...詳細: Structure determination was performed iteratively with CYANA v2.1 and CYANA v3.0 using NOE-based constraints, PHI and PSI dihedral angle constraints from TALOS, hydrogen bond constraints based on preliminary structures and MEXICO data, and RDCs from two alignment media. The 20 conformers out of 100 with the lowest target function were further refined by simulated annealing in explicit water bath using the program CNS with PARAM19 force field.
NMR constraints
NOE constraints total: 4123 / NOE intraresidue total count: 745 / NOE long range total count: 1951 / NOE medium range total count: 524 / NOE sequential total count: 903 / Hydrogen bond constraints total count: 212 / Protein phi angle constraints total count: 64 / Protein psi angle constraints total count: 64
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: 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 / Maximum upper distance constraint violation: 0.328 Å