@article{6fae260238c349d2bd0ae254d948fecb,
title = "Optimal structure determination from sub-optimal diffraction data",
abstract = "Herein we present the newest version of the HKL-3000 system that integrates data collection, data reduction, phasing, model building, refinement, and validation. The system significantly accelerates the process of structure determination and has proven its high value for the determination of very high-quality structures. The heuristic for choosing the best approach for every step of structure determination for various quality samples and diffraction data has been optimized. The latest modifications increase the likelihood of a successful structure determination with challenging data. The HKL-3000 is a successor of HKL and HKL-2000 programs. The use of the HKL family of programs has been reported for over 73,000 PDB deposits, that is, almost 50% of macromolecular structures determined with X-ray diffraction.",
author = "Wladek Minor and Marcin Cymborowski and Dominika Borek and Cooper, {David R.} and Maksymilian Chruszcz and Zbyszek Otwinowski",
note = "Funding Information: The authors thank Przemyslaw Porebski, Ivan Shabalin, Ewa Niedzialkowska, and other members of Minor and Otwinowski laboratories for valuable discussions, some code writing and testing the software. We also thank Alexander Wlodawer, Michal Gucwa, and Chloe Estrada for the discussion and final preparation of the manuscript. Funding for this research was provided by NIH grants GM53163 and GM132595. This project was also supported by the National Institutes of Health (R21GM126406 to Dominika Borek, and R01GM117080 and R01GM118619 to Zbyszek Otwinowski). Two of the authors (Wladek Minor and Zbyszek Otwinowski) note that they have been involved in the development of software, data management, and data-mining tools; some of these have been commercialized by HKL Research. Zbyszek Otwinowski and Wladek Minor are the co-founders of HKL Research and members of the board of directors. Dominika Borek and Zbyszek Otwinowski are co-founders of Ligo Analytics. The authors have no other relevant affiliations or financial involvement with any organization or entity with a financial interest in or financial conflict with the subject matter or materials discussed in the manuscript apart from those disclosed. Funding Information: The authors thank Przemyslaw Porebski, Ivan Shabalin, Ewa Niedzialkowska, and other members of Minor and Otwinowski laboratories for valuable discussions, some code writing and testing the software. We also thank Alexander Wlodawer, Michal Gucwa, and Chloe Estrada for the discussion and final preparation of the manuscript. Funding for this research was provided by NIH grants GM53163 and GM132595. This project was also supported by the National Institutes of Health (R21GM126406 to Dominika Borek, and R01GM117080 and R01GM118619 to Zbyszek Otwinowski). Publisher Copyright: {\textcopyright} 2021 The Protein Society.",
year = "2022",
month = jan,
doi = "10.1002/pro.4235",
language = "English (US)",
volume = "31",
pages = "259--268",
journal = "Protein Science",
issn = "0961-8368",
publisher = "Cold Spring Harbor Laboratory Press",
number = "1",
}