THIS CONSTRUCT (RESIDUE 23-414) WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG ...THIS CONSTRUCT (RESIDUE 23-414) WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE LEAVING ONLY A GLYCINE (0) FOLLOWED BY THE TARGET SEQUENCE.
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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: 2.32 Å3/Da / 溶媒含有率: 47.04 %
結晶化
温度: 293 K / 手法: 蒸気拡散法, シッティングドロップ法 / pH: 7.8 詳細: 20.0000% polyethylene glycol 3350, 0.2000M potassium acetate, No Buffer pH 7.8, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K
解像度: 1.65→29.683 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.955 / Occupancy max: 1 / Occupancy min: 0.3 / SU B: 3.962 / SU ML: 0.061 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.092 / ESU R Free: 0.091 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORDS CONTAIN RESIDUAL B FACTORS ONLY. 4. ETHYLENE GLYCOL (EDO) MOLECULES FROM THE CRYOPROTECTION SOLUTION ARE MODELED. 5. ...詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORDS CONTAIN RESIDUAL B FACTORS ONLY. 4. ETHYLENE GLYCOL (EDO) MOLECULES FROM THE CRYOPROTECTION SOLUTION ARE MODELED. 5. ELECTRON DENSITY IN THE ACTIVE SITE IS SOMEWHAT DISORDERED. TWO CONFORMERS ARE MODELED IN THIS REGION. THE CONFORMER A MODEL IS SIMILAR TO THE MODEL FROM THE RELATED STRUCTURE 3KGX. ENDOGENOUS PYRIDOXAL-5'-PHOSPHATE (PLP) IS MODELED IN EACH CHAIN IN THE B CONFORMER BASED ON THE ELECTRON DENSITY AND HOMOLOGY TO PDB 1H0C. THE OCCUPANCY OF PLP WAS REDUCED TO 0.5 TO BETTER MATCH THE OBSERVED DENSITY.
Rfactor
反射数
%反射
Selection details
Rfree
0.198
4909
5 %
RANDOM
Rwork
0.169
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obs
0.171
98341
99.97 %
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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: BABINET MODEL WITH MASK