Fazio Vincent J, Peat Thomas S, Newman Janet
Manufacturing Flagship, CSIRO, 343 Royal Parade, Parkville, VIC 3052, Australia.
Acta Crystallogr F Struct Biol Commun. 2014 Oct;70(Pt 10):1303-11. doi: 10.1107/S2053230X1401841X. Epub 2014 Sep 30.
The REMARK280 field of the Protein Data Bank is the richest open source of successful crystallization information. The REMARK280 field is optional and currently uncurated, so significant effort needs to be applied to extract reliable data. There are well over 15 000 crystallization conditions available commercially from 12 different vendors. After putting the PDB crystallization information and the commercial cocktail data into a consistent format, these data are used to extract information about the overlap between the two sets of crystallization conditions. An estimation is made as to which commercially available conditions are most appropriate for producing well diffracting crystals by looking at which commercial conditions are found unchanged (or almost unchanged) in the PDB. Further analyses include which commercial kits are the most appropriate for shotgun or more traditional approaches to crystallization screening. This analysis suggests that almost 40% of the crystallization conditions found currently in the PDB are identical or very similar to a commercial condition.
蛋白质数据库的REMARK280字段是成功结晶信息最丰富的开源来源。REMARK280字段是可选的，目前未经整理，因此需要付出巨大努力来提取可靠数据。有超过15000种结晶条件可从12家不同供应商处商业获取。将PDB结晶信息和商业结晶试剂盒数据整理成一致格式后，这些数据用于提取两组结晶条件之间重叠部分的信息。通过查看PDB中哪些商业条件未变（或几乎未变），来估计哪些商业可用条件最适合产生衍射良好的晶体。进一步分析包括哪些商业试剂盒最适合用于结晶筛选的随机或更传统方法。该分析表明，目前在PDB中发现的结晶条件中，近40%与商业条件相同或非常相似。
