XRD in Drug Discovery and Development

SC-XRD (Single-Crystal X-Ray Diffraction) is a core technique in drug discovery and development, providing high-resolution molecular structures. For organic molecules, SC-XRD is the only method that can determine the absolute structure – which is essential for . Here’s an overview of how analytical X-ray technology can be used in this area of the pharmaceutical industry.

Blue Scientific is the official distributor for Bruker X-Ray Analysis instruments in Norway, Sweden, Denmark, Finland and Iceland. For more information or quotes, please get in touch.

XRD instruments

 Contact us on +44 (0)1223 422 269 or info@blue-scientific.com

Structural Characterisation

The first step in development of a new drug is target discovery and characterisation. SC-XRD can provide detailed structural characterisation of the protein involved in the disease. It’s fast, accurate and can be implemented directly in your lab.

This information can then be used for structure-based drug design, to develop lead compounds into viable drug candidates. In the example below, the Bruker D8 VENTURE METALJET was used to determine the structure of a GPCR (G-Protein Coupled Receptor) in under 3 hours. Approximately half of currently available medicines target members of the GCPR family of proteins. They’re one of the most challenging for structure determination due to their conformational heterogeneity and inherent instability when removed from their native cell membrane environment.

This was the first GPCR structure solved using an in-house source. It was solved at 2.77 Å resolution, and a complete dataset for this low-symmetry primitive monoclinic system was collected in just over 2½ hours from a single crystal.

Full experiment details are available in this pdf from Bruker.

GPCR structure
GPCR structure solved in-house to 2.77 Å resolution using the Bruker D8 VENTURE METALJET. OX1-StaR in cylindrical helix representation.

Maximum Efficiency

In the development of affordable medicines, it’s important to get leads to clinical trials as efficiently as possible. Immediate access to SC-XRD significantly accelerates lead discovery and reduces the pipeline time to registering Investigative New Drugs (INDs).

The Bruker D8 VENTURE can be equipped for automated data collection, so structure determination can continue 24/7 for increased laboratory throughput. It makes the time-consuming process of in-house crystal screening much easier. Crystal samples are handled with great precision to prevent damage.

More details about automated crystal handling is available in this slide deck from Bruker.

This video shows the process of automated cryo-cooled protein crystal handling with Bruker’s SCOUT six-axis ceiling-mounted robot for sample handling:

Complete Structures

Complete and unambiguous structures of a drug compound are required for successful IND registration. SC-XRD is the only method that can determine the absolute structure of organic molecules.

The process of absolute structure determination of light atom compounds with the D8 QUEST and D8 VENTURE is described in an application note from Bruker. The structure is determined with very short experiment time, and significantly lower data multiplicity than CCD systems. More details…

API Crystallisation

During drug development, it’s important to investigate how the API (Active Pharmaceutical Ingredient) packs into crystalline form. This influences the stability of the medicine and bio-availability. Each API can crystallise in many different forms, and each form may exist in several polymorphs.

SC-XRD provides information about the molecular structure of the various forms at atomic resolution. Studying how it behaves is essential for developing a medicine with optimal properties. The D8 VENTURE can be equipped with accessories to investigate polymorphism under non-ambient conditions, such as high pressure or different temperatures, which may occur during manufacturing.

Powder X-Ray Diffraction

Once the absolute structure has been determined with SC-XRD, Powder X-Ray Diffraction is used to maximise yield, perform polymorph screening and confirm excipient purity.

We offer the full range of powder XRD systems (below). All of them are available with automated measurement and analysis. They’re also suitable for cGxP/ 21 CFR Part 11 regulated environments.

Bruker D2 PHASER

Bruker D2 PHASER

Simple, benchtop system requiring no special facilities. More details…

Bruker D8 Advance


Flexible system with quick-change optics and stages for various sample types and non-ambient conditions. More details…



High-throughput system for screening standard 96-well plates. More details…

Bruker D8 Endeavour XRD


Large sample changer for production support. More details…

More Information

BlueScientific is the official distributor of Bruker Analytical X-Ray systems in the Nordic region. We’re available to provide advice, quotes, demonstrations and answer all your questions – just get in touch:

 Contact us on +44 (0)1223 422 269 or info@blue-scientific.com

 View the XRD range