手法: 溶液NMR 詳細: NMR structure of a circular bacteriocin from Enterococcus faecium
NMR実験
Conditions-ID
Experiment-ID
Solution-ID
タイプ
1
1
1
2D DQF-COSY
1
2
1
2D 1H-1H TOCSY
1
3
1
2D 1H-1H NOESY
1
4
1
2D 1H-15N HSQC
1
5
2
2D 1H-1H TOCSY
1
6
2
2D 1H-1H NOESY
1
7
2
2D 1H-13C HSQC
1
8
1
2D 1H-1H TOCSY
1
9
1
2D 1H-1H NOESY
-
試料調製
詳細
Solution-ID
内容
溶媒系
1
6 mg/mL NKR-5-3B-1, 90% H2O/10% D2O
90% H2O/10% D2O
2
6 mg/mL NKR-5-3B-2, 100% D2O
100% D2O
試料
濃度 (mg/ml)
構成要素
Solution-ID
6mg/mL
NKR-5-3B-1
1
6mg/mL
NKR-5-3B-2
2
試料状態
イオン強度: 0 / pH: 5 / 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 Avance II
Bruker
AvanceII
900
1
Bruker Avance
Bruker
Avance
600
2
-
解析
NMR software
名称
バージョン
開発者
分類
TOPSPIN
2.1
BrukerBiospin
collection
TOPSPIN
2.1
BrukerBiospin
解析
CARA
KellerandWuthrich
chemicalshiftassignment
CARA
KellerandWuthrich
peakpicking
CARA
KellerandWuthrich
データ解析
CYANA
3
Guntert, MumenthalerandWuthrich
構造決定
CNS
1.2
Brunger, Adams, Clore, Gros, NilgesandRead
精密化
精密化
手法: simulated annealing / ソフトェア番号: 1 詳細: Structures generated by torsion angel dynamics and refined in explicit water using cartesian dynamics.
NMR constraints
NOE constraints total: 1048 / NOE intraresidue total count: 297 / NOE long range total count: 183 / NOE medium range total count: 294 / NOE sequential total count: 274 / Hydrogen bond constraints total count: 96 / Protein chi angle constraints total count: 28 / Protein other angle constraints total count: 0 / Protein phi angle constraints total count: 54 / Protein psi angle constraints total count: 54
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: structures with the lowest energy 計算したコンフォーマーの数: 50 / 登録したコンフォーマーの数: 20 / Maximum torsion angle constraint violation: 2.3 ° / Maximum upper distance constraint violation: 0.176 Å / 代表コンフォーマー: 1