Electronic Reprint Biological Crystallography Automated Ligand Fitting by Core-fragment Fitting and Extension into Density Biological Crystallography Automated Ligand Fitting by Core-fragment Fitting and Extension into Density
Electronic Reprint Biological Crystallography Automated Ligand Fitting by Core-fragment Fitting and Extension into Density Biological Crystallography Automated Ligand Fitting by Core-fragment Fitting and Extension into Density
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发表时间：
2006
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通讯作者：
T. Terwilliger;H. Klei;P. Adams;N. Moriarty;J. Cohn
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作者：
T. Terwilliger;H. Klei;P. Adams;N. Moriarty;J. Cohn
本文的作者可以在自己的网站上加载此重印本，前提是保留此封面。未经IUCr事先书面许可，不得转载本文或将其存储在电子数据库等中。首先拟合的配体的核心片段的配体的密度，然后扩展到密度的配体的其余部分的电子密度图的拟合的程序。通过将来自蛋白质数据库（PDB）的在宽范围分辨率（大多数在0.8-4.8 A/cm的范围内）上的9327个配体拟合到使用来自PDB的条目（没有这些配体）计算的（Fo = Fc）exp（i' c）差异密度中来测试该方法。该方法能够将这9327个配体中的58%放置在2A λ（r.m.s.d.）配体的原始PDB条目中原子的坐标。拟合程序的成功对10-100个非H原子范围内的配体大小相对不敏感，并且对分辨率仅中度敏感，其中在所有测试的分辨率范围内，位于原始PDB条目坐标附近的配体百分比在58-73%范围内。
Author(s) of this paper may load this reprint on their own web site provided that this cover page is retained. Republication of this article or its storage in electronic databases or the like is not permitted without prior permission in writing from the IUCr. A procedure for fitting of ligands to electron-density maps by first fitting a core fragment of the ligand to density and then extending the remainder of the ligand into density is presented. The approach was tested by fitting 9327 ligands over a wide range of resolutions (most are in the range 0.8–4.8 A ˚) from the Protein Data Bank (PDB) into (F o À F c) exp(i' c) difference density calculated using entries from the PDB without these ligands. The procedure was able to place 58% of these 9327 ligands within 2 A ˚ (r.m.s.d.) of the coordinates of the atoms in the original PDB entry for that ligand. The success of the fitting procedure was relatively insensitive to the size of the ligand in the range 10–100 non-H atoms and was only moderately sensitive to resolution, with the percentage of ligands placed near the coordinates of the original PDB entry for fits in the range 58–73% over all resolution ranges tested.