NMR solution structure of the free form L11 ribosomal protein from Thermotoga maritima - refined ...NMR solution structure of the free form L11 ribosomal protein from Thermotoga maritima - refined and recalculated using CNS with allhdg5.3 forecefield
手法: 溶液NMR 詳細: NMR solution structure of the free form L11 ribosomal protein from Thermotoga maritima - refined and recalculated using CNS with allhdg5.3 forecefield
NMR実験
Conditions-ID
Experiment-ID
Solution-ID
タイプ
1
1
1
3D 1H-15N NOESY
1
2
1
3D 1H-13C NOESY
1
3
1
IPAP(1H,15N)HSQC
1
4
1
IPAP(1H,15N)HSQC
-
試料調製
詳細
内容: 1.2 mM [U-100% 15N] L11, 20 mM potassium phosphate, 50 mM potassium chloride, 10 % [U-100% 2H] D2O, 90% H2O/10% D2O 溶媒系: 90% H2O/10% D2O
試料
濃度 (mg/ml)
構成要素
Isotopic labeling
Solution-ID
1.2mM
L11
[U-100% 15N]
1
20mM
potassiumphosphate
1
50mM
potassiumchloride
1
10 %
D2O
[U-100% 2H]
1
試料状態
イオン強度: 70 / pH: 6.1 / 圧: ambient / 温度: 298 K
-
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 DRX
Bruker
DRX
600
1
Bruker DRX
Bruker
DRX
700
2
Varian INOVA
Varian
INOVA
600
3
Varian INOVA
Varian
INOVA
750
4
-
解析
NMR software
名称
バージョン
開発者
分類
XwinNMR
3
BrukerBiospin
collection
XwinNMR
3
BrukerBiospin
解析
VNMR
Varian
collection
VNMR
Varian
解析
XEASY
Bartelsetal.
データ解析
CNS
Brunger, Adams, Clore, Gros, NilgesandRead
構造決定
CNS
Brunger, Adams, Clore, Gros, NilgesandRead
精密化
ARIA1.2
Nilges
精密化
ARIA1.2
Nilges
構造決定
精密化
手法: simulated annealing, torsion angle dynamics / ソフトェア番号: 1 詳細: Initial coordinates are calculated by CNS and further refinement in water has been performed using ARIA protocols with additional diffusion anisotropy data
NMR constraints
NOE constraints total: 3663 / NOE intraresidue total count: 981
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: structures with the lowest energy 計算したコンフォーマーの数: 80 / 登録したコンフォーマーの数: 20