High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits
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- 作者：Johannes Schiebel1 ; Stefan G. Krimmer1 ; Karine Rö ; wer2 ; Anna Knö ; rlein1 ; Xiaojie Wang1 ; Ah Young Park1 ; Martin Stieler1 ; Frederik R. Ehrmann1 ; Kan Fu1 ; Nedyalka Radeva1 ; Michael Krug2 ; Franziska U. Huschmann1 ; 2 ; Steffen Glö ; ckner1 ; Manfred S. Weiss2 ; Uwe Mueller2 ; 3 ; Gerhard Klebe1 ; Andreas Heine1 ; heinea@mailer.uni-marburg.de" class="auth_mail" title="E-mail the corresponding author
- 刊名：Structure
- 出版年：2016
- 出版时间：2 August 2016
- 年：2016
- 卷：24
- 期：8
- 页码：1398-1409
- 全文大小：3726 K
文摘
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Reliable fragment hit identification requires phase improvement through refinement
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The modeling of water molecules particularly enhances fragment electron densities
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364 diffraction datasets are provided for the design and validation of new methods
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An automated procedure was developed to streamline structural refinement