Text: Data acquisition on B600 was performed using 35ul of 1.18mM sample and a 1.7mm microcryoprobe. The structure was determined using triple resonance NMR spectroscopy. Automated backbone ...Text: Data acquisition on B600 was performed using 35ul of 1.18mM sample and a 1.7mm microcryoprobe. The structure was determined using triple resonance NMR spectroscopy. Automated backbone assignments were made using AutoAssign. Sidechain assignments were completed manually. Automated NOESY assignments were made using AutoStructure and structure solution was determined using AutoStructure and CYANA-2.1. The structure calculations were done including the C-terminal 6xHis tag LEHHHHHH. Resonance assignments were validated using AVS validation software.
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試料調製
詳細
Solution-ID
内容
溶媒系
1
1.18 mM [U-100% 13C; U-100% 15N] NsR431C, 90% H2O/10% D2O
手法: simulated annealing / ソフトェア番号: 1 詳細: 140 structures were calculated and 20 best conformers were refined in a shell of water using CNS. Initial dihedral angles were obtained using TALOS. Final quality scores were determined using ...詳細: 140 structures were calculated and 20 best conformers were refined in a shell of water using CNS. Initial dihedral angles were obtained using TALOS. Final quality scores were determined using PSVS software. Ordered residues are defined as: 2 - 9, 12 - 27, 31 - 36, 40 - 57, 61 - 79, 84 - 85, 87 - 89, 96 - 108, 110 - 111, 122 - 146; (a) RMSD (ordered residues) all Backbone atoms: 1.0A; all heavy atoms: 1.4A; (b) Ramachandran statistics for all ordered residues: Most favoured: 92.1%; Additionally allowed: 7.2%; Generously allowed: 0.6%; disallowed: 0.2%; (c) Procheck scores for ordered residues (Raw/Z)phi-psi -0.04/0.16, All:-0.10/-0.59. (d) MolProbity clash score (Raw/Z) 22.23/-2.12.
NMR constraints
NOE constraints total: 1672 / NOE intraresidue total count: 134 / NOE long range total count: 565 / NOE medium range total count: 481 / NOE sequential total count: 492
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: 140 / 登録したコンフォーマーの数: 20 / Maximum lower distance constraint violation: 8.5 Å / Maximum upper distance constraint violation: 11.6 Å
NMR ensemble rms
Distance rms dev: 0.09 Å / Distance rms dev error: 0.09 Å