Merging of synchrotron serial crystallographic data by a genetic algorithm.
Recent advances in macromolecular crystallography have made it practical to rapidly collect hundreds of sub-data sets consisting of small oscillations of incomplete data. This approach, generally referred to as serial crystallography, has many uses, including an increased effective dose per data set, the collection of data from crystals without harvesting (in situ data collection) and studies of dynamic events such as catalytic reactions. However, selecting which data sets from this type of experiment should be merged can be challenging and new methods are required. Here, it is shown that a genetic algorithm can be used for this purpose, and five case studies are presented in which the merging statistics are significantly improved compared with conventional merging of all data.
Structural Biology Group, European Synchrotron Radiation Facility, 71 Avenue des Martyrs, 38000 Grenoble, France.
Ulrich
U
Zander
European Molecular Biology Laboratory, Hamburg Outstation, Building 25a, c/o DESY, Notkestrasse 85, 22607 Hamburg, Germany.
Michele
M
Cianci
Structural Biology Group, European Synchrotron Radiation Facility, 71 Avenue des Martyrs, 38000 Grenoble, France.
Nicolas
N
Foos
Laboratoire de Physiologie Cellulaire et Végétale, Universite Grenoble Alpes, CNRS, CEA, INRA, BIG, Grenoble, France.
Catarina S
CS
Silva
Laboratory of Bioinorganic Chemistry, Department of Pharmacy and Biotechnology, University of Bologna, Bologna, Italy.
Luca
L
Mazzei
Laboratoire de Physiologie Cellulaire et Végétale, Universite Grenoble Alpes, CNRS, CEA, INRA, BIG, Grenoble, France.
Chloe
C
Zubieta
Structural Biology Group, European Synchrotron Radiation Facility, 71 Avenue des Martyrs, 38000 Grenoble, France.
Alejandro
A
de Maria
Structural Biology Group, European Synchrotron Radiation Facility, 71 Avenue des Martyrs, 38000 Grenoble, France.
Max H
MH
Nanao
D019747:Aldose-Ketose Isomerases / Q000737:chemistry; D000465:Algorithms; D017360:Arabidopsis / Q000737:chemistry; D029681:Arabidopsis Proteins / Q000737:chemistry; D001407:Bacillus / Q000737:chemistry; D001426:Bacterial Proteins / Q000737:chemistry; D016000:Cluster Analysis; D018360:Crystallography, X-Ray / Q000379:methods*; D007328:Insulin / Q000737:chemistry; D011506:Proteins / Q000737:chemistry*; D058644:Sporosarcina / Q000737:chemistry; D017356:Synchrotrons; D013820:Thermolysin / Q000737:chemistry; D014157:Transcription Factors / Q000737:chemistry; D014510:Urease / Q000737:chemistry
D029681:Arabidopsis Proteins; D001426:Bacterial Proteins; D007328:Insulin; C504848:Lux Arrhythmo protein, Arabidopsis; D011506:Proteins; D014157:Transcription Factors; D013820:Thermolysin; D014510:Urease; D019747:Aldose-Ketose Isomerases; C023298:xylose isomerase
cluster analysis; genetic algorithms; serial crystallography