X-ray Crystallography (XRC) Analysis Service | Drug Discovery

X-ray Crystallography (XRC) is a powerful structural analysis technique used to determine the atomic and molecular structure of crystalline compounds. The principle involves directing X-rays at a crystal, where atoms within the crystal diffract the rays to form a specific pattern. By analyzing this diffraction pattern, researchers can reconstruct a three-dimensional electron density map and precisely locate the position of each atom.

 



Umesh, B. et al. 2019.

Figure 1. Workflow of X-Ray Crystallography Protein Structure Determination

 

In drug discovery, XRC plays a crucial role in revealing the 3D structures of biological targets such as proteins and nucleic acids. These structural insights enable the rational design and optimization of drug candidates, improving potency, selectivity, and safety. The technique is also widely used in fragment screening and structure-guided lead optimization.

 

As a professional CRO focused on drug discovery, MtoZ Biolabs offers specialized X-ray Crystallography (XRC) Analysis Service. Backed by a skilled structural biology team, we assist clients in resolving complex biomolecular structures to accelerate the development of novel therapeutics.

 

Services at MtoZ Biolabs

MtoZ Biolabs' X-ray Crystallography (XRC) Analysis Service spans key stages of drug development, helping researchers understand target structures and drug mechanisms at the molecular level. We focus on aligning crystallographic data with drug design objectives, providing strong structural support for structure-based drug discovery programs. Our core service offerings include:

 

1. 3D Structure Determination of Target Proteins

We provide detailed structural information for protein targets, suitable for target identification, functional domain annotation, and active site mapping. This service supports druggability assessment and serves as a foundation for downstream design strategies—ideal for projects requiring de novo modeling or validation of unknown protein functions.

 

2. Protein–Ligand Complex Structure Analysis

We help clients visualize how small molecules, fragments, or natural substrates bind to their targets through high-resolution crystal structures. This service is commonly used for hit validation and conformational analysis, revealing spatial interactions, hydrogen bonding networks, and hydrophobic contacts essential for structure–activity relationship (SAR) studies.

 

3. Structure-Based Drug Design (SBDD) Support

During lead optimization, we analyze ligand–target interactions based on structural and activity data. By examining binding modes in detail, we help identify optimization opportunities, minimize off-target effects, and improve compound affinity, selectivity, and metabolic stability—supporting rational design with solid structural evidence.

 

4. Fragment-Based Drug Discovery (FBDD)

For FBDD strategies, we provide crystal-based validation of fragment binding, identifying low molecular weight compounds that exhibit initial interactions with the target. Structural confirmation of binding modes supports fragment growing, linking, or merging strategies, offering a reliable foundation for fragment evolution.

 

5. Multi-Component Complex Structure Analysis

We support structural studies of protein–protein, protein–nucleic acid, and multi-ligand complexes. This service is suited for investigating regulatory mechanisms, synergistic binding effects, or PROTAC/molecular glue interactions. It is widely used in mechanism studies, structural IP protection, and novel modality research.

 

6. Mechanism of Action (MoA) Studies and Structural Support

In functional validation or preclinical evaluation phases, we use XRC to elucidate ligand-induced conformational changes, activation/inhibition modes, and structural transitions. This service is often employed to support MoA research and can provide structural evidence for publications or intellectual property filings.

 

Analysis Workflow

1. Protein expression and purification (if required)

2. Crystallization condition screening and optimization

3. Crystal harvesting and cryo-freezing

4. X-ray diffraction data collection

5. Data processing and structure determination

6. Model refinement and structure interpretation

7. Project report delivery

 

Each step is available as a standalone service or integrated into a complete project.

 

Service Advantages

1. End-to-End Structural Support

MtoZ Biolabs’ X-ray Crystallography (XRC) Analysis Service covers multiple stages of drug discovery—from target structure elucidation to mechanism confirmation. We help researchers obtain clear, actionable spatial data at key decision points, enhancing R&D efficiency and confidence.

 

2. Broad Applicability

We handle soluble and membrane proteins, protein–ligand, protein–fragment, protein–nucleic acid, and multi-protein complexes. Our services are suitable for traditional targets and advanced therapeutic modalities such as PROTACs, molecular glues, and synthetic peptides.

 

3. Customizable Service

Our flexible service model allows customization according to project needs. Clients can choose structural analysis, binding mode evaluation, fragment confirmation, or mechanistic modeling. Whether your project involves routine tasks or challenging structures, we provide tailored solutions.

 

4. One-Time-Charge

Our pricing is transparent with no hidden fees or additional costs. We offer clear service packages to help clients plan budgets confidently.

 

Applications

1. Target validation: Identifying active sites and functional domains

2. Hit confirmation: Validating binding modes of initial hits

3. Structure-guided design: Optimizing lead structures to enhance binding affinity

4. Fragment-based discovery: Confirming fragment binding and guiding fragment elaboration

5. Mechanism of action studies: Visualizing ligand-induced conformational shifts

 

FAQs

Q1: What types of samples can be analyzed?

Our X-ray Crystallography (XRC) Analysis Service supports soluble proteins, membrane proteins, protein–ligand complexes, peptides, and small molecules. Clients may submit purified proteins or request expression and purification support.

 

Q2: Do clients need to provide crystals?

Not necessarily. You may submit only protein and ligand samples, and we can perform crystallization through to structure resolution.

 

Q3: How long does the service take?

Turnaround time ranges from 4 to 12 weeks depending on the starting material and structural complexity.

 

Sample Submission Suggestions

1. Protein sample: ≥2 mg, >90% purity, free of high salt, glycerol, or detergents

2. Ligand/small molecule (if applicable): ≥1 mg, in DMSO or compatible buffer

3. Recommended concentration: 5–20 mg/mL

4. Shipping: Frozen on dry ice, with details of sample components and storage conditions

 

We provide a detailed sample submission guide and form upon project initiation.

 

Deliverables

1. Raw and processed X-ray diffraction data

2. 3D structure coordinate file (.pdb format)

3. Electron density maps (2Fo-Fc, Fo-Fc)

4. Crystallographic statistics (resolution, R-factor, etc.)

5. Full structural analysis report with key visualizations

6. (If applicable) Binding mode interpretation and optimization suggestions

 

Reports can be further customized to meet specific project requirements.

 

MtoZ Biolabs supports drug discovery at every stage—from basic structure elucidation to high-level interpretation. Regardless of your current research phase, we provide flexible and in-depth X-ray Crystallography (XRC) Analysis Service aligned with your project goals. Let structural insights drive your innovation forward.

 

Contact us today to launch your crystallography project with confidence.

 

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