ジャーナル: Biochemistry / 年: 2002 タイトル: Crystal structure of phospholipase A2 Complex with the Hydrolysis Products of Platelet Activating Factor: Equilibrium Binding of Fatty Acid and Lysophospholipid-ether at the Active Site ...タイトル: Crystal structure of phospholipase A2 Complex with the Hydrolysis Products of Platelet Activating Factor: Equilibrium Binding of Fatty Acid and Lysophospholipid-ether at the Active Site may be Mutually Exclusive 著者: Pan, Y.H. / Yu, B.-Z. / Berg, O.G. / Jain, M.K. / Bahnson, B.J.
解像度: 1.55→1.61 Å / 冗長度: 3 % / Rmerge(I) obs: 0.365 / Mean I/σ(I) obs: 2.7 / Num. unique all: 4130 / % possible all: 95.9
反射
*PLUS
最低解像度: 100 Å / % possible obs: 99 % / Num. measured all: 266326 / Rmerge(I) obs: 0.062
反射 シェル
*PLUS
% possible obs: 95.9 % / Rmerge(I) obs: 0.36
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解析
ソフトウェア
名称
分類
DENZO
データ削減
SCALEPACK
データスケーリング
AMoRE
位相決定
SHELXL-97
精密化
精密化
構造決定の手法: 分子置換 / 解像度: 1.55→8 Å / Num. parameters: 9231 / Num. restraintsaints: 8183 / Isotropic thermal model: isotropic / 交差検証法: FREE R / σ(F): 0 / σ(I): 0 / 立体化学のターゲット値: ENGH & HUBER 詳細: IN THE LPC-ETHER LIGAND MODEL, ONLY ATOMS C20 TO C28 OF THE SN-1 ACYL CHAIN WERE ORDERED AS TWO ALTERNATE CONFORMATIONS. FOR ILLUSTRATION PURPOSE ONLY, ONE COPY OF A COMPLETE LPC-ETHER MODEL ...詳細: IN THE LPC-ETHER LIGAND MODEL, ONLY ATOMS C20 TO C28 OF THE SN-1 ACYL CHAIN WERE ORDERED AS TWO ALTERNATE CONFORMATIONS. FOR ILLUSTRATION PURPOSE ONLY, ONE COPY OF A COMPLETE LPC-ETHER MODEL IS INCLUDED IN THE PDB WHERE OCCUPANCIES AS WELL AS TEMPERATURE FACTORS OF THE DISORDERED ATOMS WERE ASSIGN TO ZERO DURING THE FINAL ROUND OF REFINEMENT.
Rfactor
反射数
%反射
Selection details
Rfree
0.245
4359
10 %
RANDOM
Rwork
0.183
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-
-
all
0.187
42708
-
-
obs
-
43027
99.2 %
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Refine analyze
Num. disordered residues: 0 / Occupancy sum hydrogen: 0 / Occupancy sum non hydrogen: 2307