Crystallography Data Analysis

Creative Biostructure can provide a pipeline of X-ray crystallography data analysis and processing service based on our comprehensive X-ray Crystallography Platform. Our mission is to provide state-of-the-art data analysis service to researchers from both industrial and academic organizations, enabling precise three-dimensional (3D) structure analysis of biological macromolecules that play essential roles in human health.

High-quality diffraction data can be further processed for indexing and integration to data scale using available software. Since the X-ray detector can only record intensities but not phases of the electromagnetic waves, the phase problem is the trickiest part in determining a crystal structure. Different phase determination techniques, which can provide a set of initial, approximate phases derived from additional experimental data, are used to find out the initial phases.

After obtaining the initial phases, an electron density map can be computed, and the process of model building and refinement will begin. Model building and refinement are conducted in iterative cycles till the R-factor converges to an appropriate low value with an appreciable geometry of the atomic model. By this, we will provide a high-quality model that nicely fits the electron density map. The quality of the final model will be validated by programs like PROCHECK. Upon request, we can also help deposit the final structure into Protein Data Bank (PDB), conduct detailed structural analysis, and provide high-quality figures for publication.

Creative Biostructure offers a range of analytical services including:

  • Phase determination
  • X-ray diffractometry pattern indexing
  • Single peak fitting
  • Database mining
  • Single-crystal structure solution
  • Single-crystal refinement
  • Structural refinement (Model building and phase refinement)
  • Quantitative analysis
  • Microtextural analysis
  • Amorphous phase quantitative analysis
  • Parametric refinement
  • Integration (the measurement of the diffracted intensities)
  • Structure solution from powder data

Crystallography Data AnalysisFigure 1. Procedure for structure determination by X-ray crystallography.

Creative Biostructure provides experimental and computational facilities for X-ray based structure analysis and refinement. Our professional crystallographers are highly experienced and motivated to provide exceptional quality services. Our team has years of experience in handling complex crystallography research projects and strives for excellent data and interpretation.

Crystallography Data AnalysisFigure 2. An example of improvement of structure quality for GltTk and GltPh structures.

Besides crystallography data analysis, Creative Biostructure is also happy to offer you gene-to-structure crystallography services and other structure determination technologies. Please feel free to contact us for a detailed quote.


  1. Lamzin V S, Perrakis A. Current state of automated crystallographic data analysis. Nature Structural Biology. 2000, 7(11): 978-981.
  2. Powell H R. X-ray data processing. Bioscience Reports. 2017, 37(5): BSR20170227.
  3. Arkhipova V, Guskov A, Slotboom D J. Analysis of the quality of crystallographic data and the limitations of structural models. Journal of General Physiology. 2017, 149(12): 1091-1103.
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