Pulmonarysurfactant-associatedproteinB / SP-B / 18 kDa pulmonary-surfactant protein / 6 kDa protein / Pulmonary surfactant-associated ...SP-B / 18 kDa pulmonary-surfactant protein / 6 kDa protein / Pulmonary surfactant-associated proteolipid SPL(Phe)
分子量: 2536.135 Da / 分子数: 1 / 由来タイプ: 合成 / 由来: (合成) Homo sapiens (ヒト) / 参照: UniProt: P07988
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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 1H-1H TOCSY
1
2
1
2D 1H-1H NOESY
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試料調製
詳細
内容: 1.2 mM protein, 20 mM TCEP, methanol / 溶媒系: methanol
試料
濃度 (mg/ml)
構成要素
Solution-ID
1.2mM
entity-1
1
20mM
TCEP-2
1
試料状態
イオン強度: 20 / pH: 4 / 圧: ambient / Temperature units: K
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NMR測定
NMRスペクトロメーター
タイプ: Bruker Avance / 製造業者: Bruker / モデル: AVANCE / 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
NMRPipe
Delaglio, Grzesiek, Vuister, Zhu, PfeiferandBax
データ解析
NMRPipe
Delaglio, Grzesiek, Vuister, Zhu, PfeiferandBax
解析
Sparky
Goddard
データ解析
Sparky
Goddard
chemicalshiftassignment
Sparky
Goddard
peakpicking
X-PLOR NIH
2.32
Schwieters, Kuszewski, TjandraandClore
構造決定
X-PLOR NIH
2.32
Schwieters, Kuszewski, TjandraandClore
精密化
TopSpin
BrukerBiospin
collection
TopSpin
BrukerBiospin
データ解析
ProcheckNMR
LaskowskiandMacArthur
geometryoptimization
精密化
手法: simulated annealing / ソフトェア番号: 1 詳細: INITIAL STRUCTURE CALCULATION WAS CARRIED OUT USING DEFAULT SCRIPT ANNEAL_NORDC.PY AND TEMPERATURE SCHEDULE 3500-TO-25 IN STEPS OF 12.5. REFINEMENT WAS PERFORMED FOR 3000 STRUCTURES USING ...詳細: INITIAL STRUCTURE CALCULATION WAS CARRIED OUT USING DEFAULT SCRIPT ANNEAL_NORDC.PY AND TEMPERATURE SCHEDULE 3500-TO-25 IN STEPS OF 12.5. REFINEMENT WAS PERFORMED FOR 3000 STRUCTURES USING DEFAULT SCRIPT REFINE_NORDC.PY WITH TEMPERATURE SCHEDULES 1500-TO-25 IN STEPS OF 3.25 AND 500-TO-25 IN STEPS OF 2.25. FOR STRONGER J-COUPLING CONSTRAINTS ANNEALING DURING REFINEMENT ITS SCALING FACTOR IS RAMPED FROM 1 TO 3 DURING COOLING: JCOUP = CREATE_JCOUPPOT("JCOUP","JNA_COUP_SPBC_IN_METHANOL9.TBL", A=6.98,B=-1.38,C=1.72,PHASE=-60.0) RAMPEDPARAMS.APPEND( MULTRAMP(1,3, "JCOUP.SETSCALE( VALUE )") )
NMR constraints
NOE constraints total: 459 / NOE intraresidue total count: 217 / NOE long range total count: 4 / NOE medium range total count: 88 / NOE sequential total count: 96
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 favorable non-bond energy 計算したコンフォーマーの数: 3000 / 登録したコンフォーマーの数: 10