Software Development for Macromolecular Crystallography

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

¹ FNSPE, Czech Technical University in Prague, Břehová 7, Prague 2, CR

²Institute of Biotechnology CAS, v.v.i., Průmyslová 595, Vestec near Prague, CR

petr.kolenko@fjfi.cvut.cz

Improvement of computational procedures depends on the quality of documentation of the software already used and on many other software functionalities such as availability of the output files. Furthermore, the new software should be created in a form that enables easy implementation and automation in other software packages, such as CCP4 [1] or PHENIX [2].

A new script baSHELiXir was developed to enable easy automation of experimental phasing [3]. The script utilizes SHELXC/D/E calculations in a fully automated procedure to analyze phasing information of a diffraction data. The script provides testing of various space groups and of optimal solvent content. The script is designed to have minimal software dependencies – the SHELX package, GNUplot and bash. baSHELiXir is mainly useful for on-site data analysis during synchrotron data collection.

1. M. D. Winn et al., Acta Cryst. D, 67, (2011), 235-242.

2. P. D. Adams et al., Acta Cryst. D, 66, (2010), 213-221.

3. available online: http://kmlinux.fjfi.cvut.cz/~kolenpe1/baSHELiXir/

4. I. Uson & G. M. Sheldrick, Acta Cryst. D, 74, 106-116.

This work was supported by the Grant Agency of the Czech Technical University in Prague, grant No. SGS19/189/OHK4/3T/14, by the MEYS CR (CZ.02.1.01/0.0/0.0/16-019/0000778) and by the project CIISB4HEALTH (CZ.02.1.01/0.0/0.0/16_013/0001776), BIOCEV (CZ.1.05/1.1.00/02.0109) from the ERDF.