As a result of substantial instrumental automation and the continuing improvement of software, crystallographic studies of biomolecules are conducted by non-experts in increasing numbers. While improved validation almost ensures that major mistakes in the protein part of structure models are exceedingly rare, in ligand-protein complex structures, which in general are most interesting to the scientist, ambiguous ligand electron density is often difficult to interpret and the modelled ligands are generally more difficult to properly validate. Here, (i) the primary technical reasons and potential human factors leading to problems in ligand structure models are presented; (ii) the most common categories of building errors or overinterpretation are classified; (iii) a few instructive and specific examples are discussed in detail, including an electron-density-based analysis of ligand structures that do not contain any ligands; (iv) means of avoiding such mistakes are suggested and the implications for database validity are discussed and (v) a user-friendly software tool that allows non-expert users to conveniently inspect ligand density is provided.
Pharmacology, Toxicology and Pharmaceutical Science
6
3%
Medicine and Dentistry
6
3%
Other
17
7%
Unknown
30
13%
Attention Score in Context
Attention Score in Context
This research output has an Altmetric Attention Score of 2. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 31 July 2014.
All research outputs
#23,299,122
of 34,363,559 outputs
Outputs from Acta Crystallographica: Section D (International Union of Crystallography - IUCr)
#2,111
of 3,180 outputs
Outputs of similar age
#248,368
of 349,263 outputs
Outputs of similar age from Acta Crystallographica: Section D (International Union of Crystallography - IUCr)
#12
of 29 outputs
Altmetric has tracked 34,363,559 research outputs across all sources so far. This one is in the 30th percentile – i.e., 30% of other outputs scored the same or lower than it.
So far Altmetric has tracked 3,180 research outputs from this source. They receive a mean Attention Score of 4.5. This one is in the 30th percentile – i.e., 30% of its peers scored the same or lower than it.
Older research outputs will score higher simply because they've had more time to accumulate mentions. To account for age we can compare this Altmetric Attention Score to the 349,263 tracked outputs that were published within six weeks on either side of this one in any source. This one is in the 27th percentile – i.e., 27% of its contemporaries scored the same or lower than it.
We're also able to compare this research output to 29 others from the same source and published within six weeks on either side of this one. This one has gotten more attention than average, scoring higher than 58% of its contemporaries.
