- PDB-4aub: the complex Structure of the bacterial aldo-keto reductase AKR14A... -
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基本情報
登録情報
データベース: PDB / ID: 4aub
タイトル
the complex Structure of the bacterial aldo-keto reductase AKR14A1 with NADP and citrate
要素
ALDO-KETO REDUCTASE AKR14A1
キーワード
OXIDOREDUCTASE
機能・相同性
機能・相同性情報
methylglyoxal catabolic process / 酸化還元酵素; CH-OHの結合に対し酸化酵素として働く; NAD又はNADPを用いる / oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor / DNA damage response 類似検索 - 分子機能
SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AB" IN EACH CHAIN ON SHEET RECORDS BELOW ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AB" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "BB" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "CB" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "DB" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "EB" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "FB" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "GB" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "HB" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL.
マシュー密度: 2.68 Å3/Da / 溶媒含有率: 54.2 % 解説: STATISTICS ARE GOOD TO 2.21 ANGSTROM RESOLUTION, RMERGE 0.48 IN FINAL SHELL. HOWEVER THE WEAK REFLECTION EXTENDS TO 2.05 ANGSTROM RESOLUTION AND WAS INCLUDED IN REFINEMENT
結晶化
pH: 5.4 詳細: 0.1M CITRATE BUFFER (PH 5.4), 18% W/V PEG 2000 MME AND 0.2 M AMMONIUM SULPHATE SUPPLEMENTED WITH 1 MM NADP
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データ収集
回折
平均測定温度: 100 K
放射光源
由来: 回転陽極 / 波長: 1.5418
検出器
検出器: CCD
放射
プロトコル: SINGLE WAVELENGTH / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray
放射波長
波長: 1.5418 Å / 相対比: 1
反射
解像度: 2.05→48.8 Å / Num. obs: 194971 / % possible obs: 97.3 % / Observed criterion σ(I): 2 / 冗長度: 4.8 % / Rmerge(I) obs: 0.1 / Net I/σ(I): 20.3
反射 シェル
解像度: 2.05→2.09 Å / 冗長度: 4.6 % / Rmerge(I) obs: 0.87 / Mean I/σ(I) obs: 2.8 / % possible all: 95
解像度: 2.05→95.35 Å / Cor.coef. Fo:Fc: 0.936 / Cor.coef. Fo:Fc free: 0.914 / SU B: 4.57 / SU ML: 0.123 / 交差検証法: THROUGHOUT / ESU R: 0.211 / ESU R Free: 0.179 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
反射数
%反射
Selection details
Rfree
0.23819
9319
5 %
RANDOM
Rwork
0.20161
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obs
0.20344
175739
92.15 %
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溶媒の処理
イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.2 Å / 溶媒モデル: MASK