In drug discovery process, it's essential to get exact structural information when a target has been authenticated. 3D structures are helpful in defining topographies of the complementary surfaces of ligands and for mode of action (MOA) studies to optimize drug potency and selectivity. Creative Biolabs has focused on drug discovery for years; our team can offer high-quality structure determination services to meet all your requirements.

Structure determination is a process of obtaining the three-dimensional positional coordinates of a molecule or biomolecule by an appropriate approach. There are a variety of methods for structure determination, such as X-ray crystallography, cryo-electron microscopy, NMR spectroscopy, etc. The explanation of molecular geometry, as well as the electronic form of the target molecule, is essential when a chemical structure is determined. Molecular geometry means the spatial positioning of atoms in a molecule, also includes the chemical bonds that keep the atoms together. Structure determination is widely used in a group of targets, not only extremely complex ones, such as protein and DNA, but also very simple molecules, such as diatomic oxygen and nitrogen.

 Figure 1. Workflow and benchmark of a hybrid method for structure determination of protein assemblies using complementary MS data. (Politis 2014) Figure 1. Workflow and benchmark of a hybrid method for structure determination of protein assemblies using complementary MS data. (Politis 2014)

X-Ray Crystallography

X-ray crystallography is a useful technique for exploring the atomic and molecular structure of a target crystal, in which the crystalline atoms produce a bunch of X-rays to diffract some particular orientations. This approach has become the most favorite tool for structure determination of biological macromolecules and proteins.

Nuclear Magnetic Resonance (NMR) Spectroscopy

NMR spectroscopy is based on the phenomena of nuclear magnetic resonance and enables to offer specified message about the dynamics, reaction state, structure, and the chemical state of molecules. This technique has been used to analyze the intact structural and conformational of complex molecules and the quantitative analysis of the complex mixtures.

Cryo-Electron Microscopy

Cryo-EM is gradually turning into a favorite tool for researching the formation of cells, viruses, and protein fittings at molecular resolution. The samples of cryo-EM are researched at cryogenic temperatures. Moreover, cryo-EM density maps are being commonly combined with NMR spectroscopy and X-ray crystallography.

Small-Angle X-Ray and Neutron Scattering

Small-angle X-ray and neutron scattering (SAXS and SANS) can almost meet the requirements of researching large macromolecular complexes which can finish numerous crucial cellular functions. Small-angle scattering (SAS) offers information about the integrated structure and structural transformation of natural biological macromolecules in solutions at a very low resolution (1-2 nm).

Creative Biolabs provides other various drug discovery services. For more detailed information, please feel free to contact us or directly sent us an inquiry.


  1. Politis A (2014). “A mass spectrometry-based hybrid method for structural modeling of protein complexes”. Nature methods 11(4): 403-406.
  2. Lu A (2016). “Molecular basis of caspase-1 polymerization and its inhibition by a new capping mechanism”. Nature structural & molecular biology.
  3. Briinger AT (1998). “Crystallography & NMR system: A new software suite for macromolecular structure determination”. Acta Crystallogr D Biol Crystallogr 54(5): 905-921.

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