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Key Responsibilities and Required Skills for X-ray Crystallography Manager

💰 $ - $

Structural BiologyCrystallographyLaboratory ManagementR&D

🎯 Role Definition

We are seeking an experienced X‑ray Crystallography Manager to lead a high‑performing structural biology team responsible for protein and small‑molecule structure determination. This role combines hands‑on scientific leadership, laboratory and facility management, and cross‑functional partnership with drug discovery, medicinal chemistry, and computational biology teams. The ideal candidate has deep expertise in macromolecular crystallography, synchrotron data collection, diffraction data processing and structure refinement (PHENIX/CCP4/Coot), plus proven experience managing people, budgets and laboratory infrastructure.

📈 Career Progression

Typical Career Path

Entry Point From:

  • Senior Crystallographer / Principal Scientist (Macromolecular Crystallography)
  • Structural Biology Team Lead or Senior Postdoctoral Scientist with facility experience
  • Synchrotron Beamline Scientist or Facility Manager with industry collaboration experience

Advancement To:

  • Head of Structural Biology / Director of Structural Biology
  • Director of Crystallography & Biophysics / Head of Protein Characterization
  • Senior Director, Discovery Sciences or VP, Structural Biology & Biophysics

Lateral Moves:

  • Cryo‑EM Facility Manager (if cross‑trained)
  • Head of Analytical & Biophysical Platform
  • Project Leader, Structure‑based Drug Design

Core Responsibilities

Primary Functions

  • Lead and manage the crystallography group, providing scientific direction, performance coaching, and career development for scientists, technicians and postdoctoral researchers working on macromolecular and small‑molecule crystallography projects.
  • Design and implement a strategic roadmap for the crystallography function, aligning resources, instrumentation and workflows with organizational drug discovery and structural biology goals.
  • Oversee crystallization screening campaigns and optimization strategies for proteins, protein‑ligand complexes and fragments to maximize crystal quality and throughput.
  • Coordinate and schedule synchrotron beamtime, liaise with beamline scientists, and execute remote or on‑site data collection campaigns to obtain high‑quality diffraction data.
  • Establish and maintain robust diffraction data processing pipelines (e.g., XDS, DIALS, HKL) and ensure consistent, reproducible data reduction and scaling across projects.
  • Lead structure solution and refinement activities using molecular replacement and experimental phasing, employing software suites such as PHENIX, CCP4 and Coot to deliver validated structural models.
  • Integrate structural data into the drug discovery workflow by collaborating closely with medicinal chemistry, computational chemistry, and biophysics teams to provide actionable structural insights for hit-to‑lead and lead optimization.
  • Implement and maintain automation and high‑throughput crystallography platforms (robotic screening, automated imaging, liquid handlers) to increase throughput while preserving data quality.
  • Develop and enforce standard operating procedures (SOPs) for sample preparation, crystal mounting, cryoprotection, and data collection to ensure reproducibility and minimize sample loss.
  • Manage facility operations including instrument procurement, preventative maintenance, calibration, and troubleshooting for X‑ray diffractometers, imaging systems and crystallization robots.
  • Champion data integrity and lifecycle management by implementing laboratory information management systems (LIMS), secure storage, backup routines and metadata capture for diffraction datasets and refined structures.
  • Ensure compliance with health & safety regulations, GLP where applicable, and institutional or company policies governing chemical and biological materials handling within crystallography labs.
  • Establish performance metrics and KPIs for the crystallography function (turnaround time, success rates, resolution distributions, beamtime utilization) and report regularly to senior leadership.
  • Lead complex problem solving for challenging projects (e.g., low diffracting crystals, anisotropic data, twinning) and devise creative experimental or computational strategies to obtain interpretable structures.
  • Oversee procurement and vendor relationships for consumables, robotic systems, detectors and beamline services, including negotiation of service contracts and external collaborations.
  • Drive continuous improvement initiatives to modernize workflows (e.g., integration of automated data processing, machine learning for crystallization hit detection, and remote data collection capabilities).
  • Prepare and manage the crystallography budget, forecasting capital expenditures for instruments, beamtime costs and staffing needs while optimizing for throughput and scientific impact.
  • Represent the crystallography group externally by coordinating collaborations with academic labs, synchrotron facilities, CROs and strategic partners and by presenting results at internal reviews and scientific conferences.
  • Mentor team members in experimental design, structure validation (MolProbity, validation reports), and best practices for documentation and reproducibility in structural biology.
  • Lead or contribute to publications, patents, and internal reports that communicate structural biology results and methodologies, demonstrating the scientific value of the crystallography platform.
  • Support cross‑functional project teams as a structural biology subject matter expert, providing risk assessment, feasibility analysis and timelines for structure‑guided drug design initiatives.
  • Drive training programs and onboarding for new hires and internal users, teaching data collection, processing and refinement techniques and ensuring broad adoption of best practices.
  • Maintain situational awareness of emerging technologies (serial crystallography, XFEL, fragment screening advances) and assess applicability for pilot projects or platform upgrades.

Secondary Functions

  • Provide subject matter expertise for vendor selection, quotes and proof‑of‑concept evaluations for new instrumentation or services.
  • Assist in grant writing, internal funding proposals or capital requests that enable expansion of structural biology capabilities.
  • Support ad hoc collaborative projects, including cross‑platform studies with cryo‑EM, NMR and mass spectrometry teams to deliver integrative structural solutions.
  • Contribute to institutional or company data governance initiatives to standardize structural reporting formats and enable downstream AI/ML applications on structure datasets.
  • Participate in leadership planning, budget reviews and resource allocation discussions to align crystallography priorities with strategic R&D goals.
  • Coordinate user access, prioritize project queuing and maintain fair and transparent scheduling for internal and external stakeholders.

Required Skills & Competencies

Hard Skills (Technical)

  • Expert proficiency in macromolecular crystallography workflows: crystallization, optimization, crystal harvesting, cryo‑cooling and diffraction data collection.
  • Extensive experience with diffraction data processing packages (XDS, DIALS, HKL2000, MOSFLM, autoPROC) and pipeline integration.
  • Advanced skills in structure solution and refinement using PHENIX, CCP4 suite and model building in Coot; familiarity with real‑space refinement methods.
  • Strong structural validation expertise (MolProbity scores, Ramachandran analysis, geometry checks) and experience generating comprehensive validation reports.
  • Practical experience operating or managing X‑ray diffractometers, robotic crystallization platforms, automated imaging systems and cryogenic sample handlers.
  • Hands‑on experience planning and executing synchrotron beamline experiments, including remote collection workflows and beamline proposal coordination.
  • Proficiency in molecular visualization and presentation tools such as PyMOL, ChimeraX and Maestro to communicate binding modes and structural hypotheses to multidisciplinary teams.
  • Familiarity with LIMS, ELNs and data management best practices for diffraction datasets, PDB deposition procedures and version control.
  • Experience with automation, scripting (Python, shell) and integration of data processing pipelines to support high throughput and reproducibility.
  • Knowledge of protein expression and purification basics to advise on sample quality, construct design, surface entropy reduction and crystallizability strategies.
  • Understanding of fragment‑based screening, ligand soaking, co‑crystallization and strategies for improving ligand occupancy and map interpretability.
  • Experience with regulatory and safety compliance within laboratory environments and application of GLP principles where required.

Soft Skills

  • Strong leadership and people management skills, including hiring, performance reviews and mentoring a multidisciplinary scientific team.
  • Excellent verbal and written communication skills for effective collaboration with chemists, biologists, computational scientists and external partners.
  • Project management and prioritization ability to balance multiple discovery projects under tight timelines with measurable outcomes.
  • Strategic thinking and the ability to translate organizational goals into actionable platform roadmaps and investment decisions.
  • Problem‑solving mentality with a track record of troubleshooting experimental bottlenecks and designing innovative technical solutions.
  • Stakeholder management aptitude to advocate for crystallography needs, negotiate vendor services and align internal priorities.
  • Teaching and training capability to upskill scientists across the organization in crystallography techniques and data interpretation.
  • Adaptability to evolving technologies and willingness to pilot new methods such as serial crystallography or AI‑assisted crystallization analysis.
  • Attention to detail and a culture of data quality, documentation and reproducibility.
  • Collaborative mindset with an emphasis on cross‑functional influence rather than direct authority, facilitating integrated drug discovery efforts.

Education & Experience

Educational Background

Minimum Education:

  • Bachelor’s degree in Biochemistry, Biophysics, Structural Biology, Chemistry or related field; significant hands‑on crystallography experience required.

Preferred Education:

  • PhD in Structural Biology, Biophysics, Crystallography, Biochemistry or related discipline; postdoctoral experience in macromolecular crystallography or structural biology strongly preferred.

Relevant Fields of Study:

  • Structural Biology
  • Biophysics
  • Biochemistry
  • Chemistry
  • Molecular Biology

Experience Requirements

Typical Experience Range: 7–15+ years of progressive experience in macromolecular crystallography, structural biology or related laboratory management roles.

Preferred:

  • 5+ years managing a crystallography facility or team, or equivalent leadership experience directing structural biology projects in industry or academia.
  • Demonstrated track record of delivering high‑impact structures for drug discovery, including experience with synchrotron beamlines and high‑throughput crystallography.
  • Experience publishing structural biology results and contributing to PDB depositions; history of cross‑functional collaboration with medicinal chemistry and computational teams.
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