SEQUENCE THIS IS PART OF AN OPTIMIZED BETA-HAIRPIN SCAFFOLD, (SEE RUSSELL, BLANDL, SKELTON, & ...SEQUENCE THIS IS PART OF AN OPTIMIZED BETA-HAIRPIN SCAFFOLD, (SEE RUSSELL, BLANDL, SKELTON, & COCHRAN, "STABILITY OF CYCLIC BETA-HAIRPINS: ASYMMETRIC CONTRIBUTIONS FROM SIDE CHAINS OF A HYDROGEN-BONDED CROSS-STRAND RESIDUE PAIR", J. AMER. CHEM. SOC., IN PRESS.)
BLySReceptor3 / Tumor necrosis factor receptor superfamily member 13C / B cell-activating factor receptor / BAFF ...Tumor necrosis factor receptor superfamily member 13C / B cell-activating factor receptor / BAFF receptor / BAFF-R / BLys receptor 3
分子量: 1593.918 Da / 分子数: 1 / 断片: BR3 loop (residues 26-31) / 由来タイプ: 合成 詳細: The Peptide was synthesized chemically with acetylated N-terminus and amidated C-terminus 参照: UniProt: Q96RJ3
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実験情報
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実験
実験
手法: 溶液NMR
NMR実験
Conditions-ID
Experiment-ID
Solution-ID
タイプ
1
1
1
2D NOESY
1
2
1
2D TOCSY
1
3
1
DQF-COSY
1
4
2
2D NOESY
1
5
2
COSY-35
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試料調製
詳細
Solution-ID
内容
溶媒系
1
2.9mMbhpBR3peptide
92% H2O, 8% D2O, 0.1mMDSS, pH4.5
2
2.9mMbhpBR3peptide
100% D2O, 0.1mMDSS, pH4.5
試料状態
イオン強度: no added salt / pH: 4.5 / 圧: ambient / 温度: 293 K
結晶化
*PLUS
手法: other / 詳細: NMR
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NMR測定
放射
プロトコル: SINGLE WAVELENGTH / 単色(M)・ラウエ(L): M
放射波長
相対比: 1
NMRスペクトロメーター
タイプ: Bruker DRX / 製造業者: Bruker / モデル: DRX / 磁場強度: 600 MHz
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解析
NMR software
名称
バージョン
開発者
分類
XwinNMR
1.37.4.2
Bruker
collection
Felix
98
Accelrys
データ解析
DGII
98
Accelrys
構造決定
Discover
98
Accelrys
精密化
精密化
手法: hybrid distance geometry, simulated annealing, restrained molecular dynamics. ソフトェア番号: 1 詳細: Complete 1H resonance assignments were obtained using standard 2D homonuclear NMR methods. Distance restraints were derived from analysis of a 2D NOESY spectrum (250ms mixing time); HN-Ha ...詳細: Complete 1H resonance assignments were obtained using standard 2D homonuclear NMR methods. Distance restraints were derived from analysis of a 2D NOESY spectrum (250ms mixing time); HN-Ha coupling constants were obtained from analysis of a DQF-COSY spectrum acquired in water; and HaHb values were obtained from analysis of a COSY-35 spectrum acquired in D2O. Structures were calculated from a total of 119 NOE-derived (including 46 long-range) distance restraints and 16 dihedral angle restraints. Structures satisfy the experimental data very well with no distance or dihedral angle violations greater than 0.1 angstrom or 1 degree, respectively.
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 least restraint violations 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