baSHELiXir has new features and new GUI

P. Kolenko^1,2, J. Stránský², M. Malý^1,2, T. Kovaľ², J. Dohnálek²

¹Faculty of Nuclear Sciences and Physical Engineering, Czech Technical University in Prague, Břehová 7, 115 19 Prague 1, Czech Republic

²Institute of Biotechnology of the Czech Academy of Sciences, Biocev,
Průmyslová 595, 252 50 Vestec, Czech Republic

petr.kolenko@fjfi.cvut.cz

Many computational tools to perform experimental phasing have been developed. Most of them are concentrated in the CCP4 [1] and PHENIX [2] program packages. Recently, the command-line tool baSHELiXir [3] has been published to provide fast and efficient phasing protocols linked to the application of the SHELX C/D/E [4,5] program package. The program independently enables searches for the correct space group, screening of the solvent content parameter and high- and low-resolution diffraction limits. In baSHELiXir, SHELXE processes are parallelized to reduce the computational time and provide a thorough analysis of the computational results based on provided data.

Several cases have been selected to demonstrate the full applicability and capacity of baSHELiXir. They cover single-wavelength anomalous dispersion, multiple-wavelength anomalous dispersion with two to five datasets collected at different wavelengths, single isomorphous replacement with anomalous scattering and radiation-damage-induced phasing protocols.

baSHELiXir is a powerful tool for a thorough analysis of experimental phasing information contained in crystallographic data. It is simple to use from the command line. Moreover, a graphical user interface has been developed for easier launching of the analysis.

1. M. D. Winn, C. C. Ballard, K. D. Cowtan, E. J. Dodson, P. Emsley, P. R. Evans, R. M. Keegan, E. B. Krissinel, A. G. W. Leslie, A. McCoy, S. J. McNicholas, G. N. Murshudov, N. S. Pannu, E. A. Potterton, H. R. Powell, R. J. Read, A. Vagin, K. S. Wilson, Acta Cryst. D, 67, (2011), 235-242.

2. D. Liebschner, P. V. Afonine, M. L. Baker, G. Bunkóczi, V. B. Chen, T. I. Croll, B. Hintze, L.-W. Hung, S. Jain, A. J. McCoy, N. W. Moriarty, R. D. Oeffner, B. K. Poon, M. G. Prisant, R. J. Read, J. S. Richardson, D. C. Richardson, M. D. Sammito, O. V. Sobolev, D. H. Stockwell, T. C. Terwilliger, A. G. Urzhumtsev, L. L. Videau, C. J. Williams, P. D. Adams, Acta Cryst. D, 75, (2019), 861-877.

3. P. Kolenko, Chemické listy, 113, (2019), 610-614.

4. G. M. Sheldrick, Acta Cryst. D, 66, (2010), 479-485.

5. I. Usón, G. M. Sheldrick, Acta Cryst. D, 74, (2018), 106-116.

This publication was supported by the MEYS CR (projects CAAS – CZ.02.1.01/0.0/0.0/16_019/0000778, BIOCEV – CZ.1.05/1.1.00/02.0109, and ELIBIO - CZ.02.1.01/0.0/0.0/15_003/0000447) from the ERDF fund and by the GA CTU in Prague (SGS19/189/OHK4/3T/14).