SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AA" IN EACH CHAIN ON SHEET RECORDS BELOW ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 10-STRANDED BARREL THIS IS REPRESENTED BY A 11-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL.
4-HYDROXYPHENYLPYRUVATE: 4-HYDROXYPHENYLPYRUVATE WAS COVALENTLY LINKED THROUGH ITS C2 ATOM TO THE ...4-HYDROXYPHENYLPYRUVATE: 4-HYDROXYPHENYLPYRUVATE WAS COVALENTLY LINKED THROUGH ITS C2 ATOM TO THE SG ATOM OF CYS215 TO GIVE A THIOHEMIKETAL SPECIES REPRESENTED HERE BY 2-HYDROXY-3-(4-HYDROXYPHENYL)PROPANOIC ACID (34H) FORMIC ACID (FMT): SODIUM FORMATE WAS A COMPONENT OF THE PRECIPITANT
配列の詳細
THERE ARE THREE ADDITIONAL RESIDUES (WITH SEQUENCE GLY-SER- HIS) AT THE N-TERMINUS LEFT OVER AFTER ...THERE ARE THREE ADDITIONAL RESIDUES (WITH SEQUENCE GLY-SER- HIS) AT THE N-TERMINUS LEFT OVER AFTER PROTEOLYTIC CLEAVAGE OF THE HIS-TAG
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実験情報
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実験
実験
手法: X線回折 / 使用した結晶の数: 1
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試料調製
結晶
マシュー密度: 3.12 Å3/Da / 溶媒含有率: 60.6 % / 解説: NONE
結晶化
手法: 蒸気拡散法 / pH: 6.5 詳細: VAPOR DIFFUSION. PROTEIN (10 MG/ML) MIXED WITH AN EQUAL VOLUME OF 3 M SODIUM FORMATE, 2 MM DITHIOTHREITOL, 100 MM HEPES PH (6.5).
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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 / タイプ: RIGAKU RUH3R / 波長: 1.542
検出器
タイプ: MAR scanner 345 mm plate / 検出器: IMAGE PLATE / 日付: 2006年9月9日 / 詳細: MIRRORS
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: 1.542 Å / 相対比: 1
反射
解像度: 2.21→31.86 Å / Num. obs: 22556 / % possible obs: 97.3 % / Observed criterion σ(I): -3 / 冗長度: 7.75 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 8.63
反射 シェル
解像度: 2.21→2.33 Å / 冗長度: 7.36 % / Rmerge(I) obs: 0.3 / Mean I/σ(I) obs: 2.57 / % possible all: 81.6
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解析
ソフトウェア
名称
バージョン
分類
REFMAC
5.5.0091
精密化
MOSFLM
データ削減
SCALA
データスケーリング
SHELX
位相決定
精密化
構造決定の手法: 単波長異常分散 開始モデル: NONE 解像度: 2.22→95.78 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.924 / SU B: 4.845 / SU ML: 0.118 / 交差検証法: THROUGHOUT / ESU R: 0.191 / ESU R Free: 0.171 / 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
0.212
1152
5.1 %
RANDOM
Rwork
0.165
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obs
0.167
21394
99.7 %
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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: 1.4 Å / 溶媒モデル: MASK