Key Responsibilities and Required Skills for X-ray Crystallography Director

🎯 Role Definition

We are seeking an accomplished X-ray Crystallography Director to lead and scale a world-class crystallography program—responsible for strategy, operations, scientific delivery, and partnership across research, drug discovery, and core-facility stakeholders. The Director will combine deep technical expertise in macromolecular crystallography (protein, peptide, complex and ligand-bound structures) with leadership experience running beamlines, core labs, or industrial structural biology groups. This senior role focuses on delivering high-quality structure determination, accelerating high-throughput crystallography pipelines, optimizing synchrotron and in-house data collection, and mentoring a multidisciplinary team to meet ambitious research and translational goals.

Key SEO / LLM keywords: X-ray crystallography, macromolecular crystallography, protein crystallography, structure determination, synchrotron beamline, crystallization, high-throughput crystallography, crystallography director, structural biology, data processing, PHENIX, CCP4, XDS, crystallographic refinement, model building, cryoprotection, ligand soaking, core facility management.

📈 Career Progression

Typical Career Path

Entry Point From:

Senior Scientist - Structural Biology / Principal Crystallographer
Beamline Scientist or Crystallography Group Leader at a synchrotron facility
Head of Core Facility in Structural Biology or Biophysics

Advancement To:

Head of Structural Biology / Director of Structural Sciences
Vice President of Research / Chief Scientific Officer (CSO) in biotech/pharma
Global Head of Core Facilities or Scientific Operations

Lateral Moves:

Core Facility Director (Cryo-EM, NMR or Biophysics)
Head of Protein Engineering or Drug Discovery Structural Support

Core Responsibilities

Primary Functions

Provide strategic leadership for the X-ray crystallography program by developing and executing a multi-year roadmap that aligns beamline/core capabilities, automation, and staffing with organizational scientific and commercial goals, driving measurable improvements in throughput and data quality.
Oversee all aspects of crystallography operations including protein crystallization workflow, crystal harvesting, cryo-cooling, sample storage, in-house diffractometer and synchrotron data collection scheduling, ensuring uninterrupted, high-quality structure determination pipelines.
Lead the design, implementation and continuous improvement of high-throughput crystallization and fragment screening pipelines (including robotics, LIMS integration, and inventory systems) to support structure-based drug discovery and academic research programs.
Manage relationships and coordinate beamtime requests, remote data collection, and collaborations with synchrotron facilities (local and international), ensuring timely access to beamlines, optimized data collection strategies, and technical support during visits or remote sessions.
Direct and supervise data processing and structure solution activities using industry-standard software (XDS, MOSFLM, DIALS, HKL-2000, PHENIX, CCP4), set SOPs for automated data reduction, and validate final PDB-ready models with rigorous quality control.
Serve as technical authority for phasing strategies (SAD, MAD, MIR, MR) and advanced structure determination workflows including experimental phasing, anomalous scattering experiments, and ligand placement in low-resolution data.
Drive the integration of computational tools and automation (pipeline scripting, Python/R workflows, automated model building with ARP/wARP/phenix.autobuild) to accelerate turnaround times from crystal to refined structure.
Establish and enforce quality assurance and data stewardship policies for crystallographic data, coordinate validation (MolProbity, wwPDB validation reports), and maintain traceability of samples, datasets and models for regulatory and publication purposes.
Manage a multidisciplinary team of scientists, beamline engineers, technicians, and data analysts—responsible for recruitment, performance reviews, mentoring, training programs, and succession planning to grow internal expertise in crystallography and structural biology.
Oversee capital and operating budgets for crystallography facilities, prioritize equipment procurement (diffractometers, liquid handlers, crystallization robotics, cold rooms), and manage vendor relationships and service contracts to maximize uptime and ROI.
Collaborate cross-functionally with medicinal chemistry, computational chemistry, biophysics, and assay development groups to prioritize structure-determination projects that de-risk campaigns and drive decision-making in drug discovery and protein engineering.
Establish and maintain biosafety, cryogen, laser, and radiation safety compliance for laboratory operations and beamline usage, ensuring staff training, SOPs, and regulatory reporting are current and enforced.
Lead scientific outreach, user training, and education programs—develop workshops, hands-on training, internal seminars and documentation to upskill scientists in crystal mounting, data collection planning, and model interpretation.
Drive method development projects (ligand-soaking strategies, co-crystallization protocols, cryo-protection methods, microseeding and seeding optimization) to increase success rates for difficult targets such as membrane proteins, large complexes and glycoproteins.
Implement and monitor KPIs for the crystallography group (turnaround time, success rates, resolution distribution, dataset completeness, R-free targets) and report performance to senior leadership with actionable recommendations for optimization.
Lead collaborative scientific projects and multi-institution consortia, contribute to grant proposals and publications, present crystallography deliverables at scientific conferences, and represent the organization in external structural biology communities.
Direct troubleshooting and escalation for challenging projects—coordinate cross-functional problem solving for crystal decay, radiation damage mitigation, indexing pathologies, twinning, ice rings, and low-resolution refinement strategies.
Plan and manage remote and on-site beamline experiments, optimize data-collection strategies (dose, multiplicity, oscillation width, detector distance), and advise on experimental designs for anomalous signal, native SAD or sulfur SAD experiments.
Champion adoption of modern data infrastructure, cloud-based storage, and automated pipelines for raw diffraction images, processed data, and structure models to facilitate reproducibility, machine learning-ready data sets, and LIMS integration.
Provide scientific leadership in ligand modeling and validation workflows—oversight of ligand fitting, restraint generation, polder maps, difference map interpretation, and collaboration with medicinal chemists to accelerate SAR cycles.
Negotiate and establish collaborations with external vendors and service providers (synchrotrons, software vendors, robotics manufacturers) and manage contracting for specialized services such as high-flux beamtime or fragment-screening runs.
Develop contingency and disaster recovery plans for critical crystallography infrastructure (backup power, cold chain, off-site data archival) to protect irreplaceable samples and datasets.
Lead efforts to incorporate cryo-crystallography, room-temperature serial crystallography, and XFEL-compatible workflows where applicable, expanding technical capabilities and enabling cutting-edge structural experiments.
Recruit, mentor, and develop early-career crystallographers through formal mentorship programs, fellowships, and collaborative project leadership, building a sustainable pipeline of technical and scientific talent.

Secondary Functions

Support ad-hoc data requests and exploratory data analysis; provide tailored structural interpretations for internal project teams and external collaborators.
Contribute to the organization's data strategy and roadmap by defining needs for crystallographic metadata, integration with LIMS, and machine-readable structure archives.
Collaborate with business units to translate scientific and discovery priorities into lab requirements, resource allocation, and experimental timelines for crystallography projects.
Participate in sprint planning and agile ceremonies within cross-functional teams to align crystallography deliverables with biophysical, assay development and medicinal chemistry milestones.
Assist in grant writing, budget planning, and funding acquisition for method development, capital upgrades, and collaborative research programs involving crystallography.
Provide subject-matter expertise for patent filings, regulatory submissions and quality documentation where structural evidence supports IP claims or regulatory dossiers.
Coordinate with procurement, facilities and EHS teams to schedule instrument installations, upgrades, and facility maintenance with minimal impact on active research programs.

Required Skills & Competencies

Hard Skills (Technical)

Macromolecular crystallography: extensive hands-on experience in protein, peptide and protein–ligand crystallography across in-house diffractometers and synchrotron beamlines.
Protein crystallization expertise: design and optimization of sparse matrix screens, microbatch, vapor diffusion, sitting-drop and high-throughput robotic crystallization workflows.
X-ray diffraction data collection: expertise in data collection strategies, detector technologies, beamline optics, remote data collection, and dose optimization for radiation-sensitive crystals.
Data processing and reduction: proficiency with XDS, DIALS, MOSFLM, HKL-2000 and pipeline automation for indexing, integration and scaling of diffraction data.
Structure solution and phasing: strong experience with molecular replacement (PHASER), SAD/MAD experimental phasing, heavy-atom methods and multi-crystal merging strategies.
Refinement and model building: advanced use of PHENIX (phenix.refine/autobuild), CCP4 suite (Refmac, ARP/wARP), Coot for manual model building and iterative refinement.
Validation and deposition: competence with MolProbity, PDB deposition workflows, wwPDB validation reports and generating publication-quality structure figures and statistics.
Ligand modeling and restraints: expertise generating ligand restraints (e.g., eLBOW/grade), interpreting difference density, modeling partial occupancy ligands and validating ligand geometries.
High-throughput and fragment screening workflows: automation of soaking, co-crystallization workflows, data collection strategies for fragment screens and hit validation.
Synchrotron experience: experience scheduling, executing and troubleshooting beamline experiments; familiarity with multiple synchrotron facilities and remote access systems.
Robotics and laboratory automation: working knowledge of crystallization robotics, liquid handlers, automated sample changers and cold-room or humidity-controlled environments.
Scripting and data automation: proficiency in Python, shell scripting or other automation tools to create reproducible pipelines for data processing, reporting and LIMS integration.
Laboratory and radiation safety: working knowledge of radiation safety protocols, cryogen handling, biosafety level requirements and laboratory compliance.
LIMS and data management: experience integrating crystallography outputs with laboratory information management systems, data archival and provenance tracking.
Familiarity with alternative structural methods: working knowledge of cryo-EM, SAXS, NMR or mass-spec cross-linking to coordinate integrative structural biology projects.

(At least 10 of the above are explicitly technical skills commonly required in senior crystallography roles.)

Soft Skills

Strategic leadership: ability to translate scientific goals into operational plans, KPIs, budgets and measurable outcomes.
Team building and people management: proven track record hiring, mentoring and developing multidisciplinary scientific teams.
Cross-functional collaboration: effective communicator with experience partnering with medicinal chemists, computational biologists, biophysicists and external collaborators.
Project and program management: strong organizational skills to drive multiple parallel projects to on-time, on-budget delivery.
Problem-solving and troubleshooting: analytical thinker who can diagnose experimental failures, data pathologies and operational bottlenecks.
Communication and presentation: comfortable presenting technical results to scientists and non-technical stakeholders, writing grant proposals and authoring manuscripts.
Vendor and stakeholder negotiation: experience negotiating contracts, service level agreements and managing vendor relationships for specialized equipment and services.
Adaptability and innovation: willingness to adopt new technologies (e.g., serial crystallography, ML-driven model building) and evolve workflows.
Mentoring and training: capacity to design hands-on training and certification programs for users and internal staff.
Ethical judgment and data integrity: commitment to rigorous data stewardship, reproducibility, and adherence to research ethics.

Education & Experience

Educational Background

Minimum Education:

PhD in Structural Biology, Biophysics, Biochemistry, Chemistry, Physics or closely related discipline with significant hands-on crystallography experience.

Preferred Education:

PhD plus postdoctoral experience in macromolecular crystallography or beamline science. MBA or management coursework is a plus for high-level operational roles.

Relevant Fields of Study:

Structural Biology / Macromolecular Crystallography
Biophysics / Physical Chemistry
Biochemistry / Protein Chemistry
Physics (instrumentation, X-ray optics)
Computational Biology / Bioinformatics (for pipeline development)

Experience Requirements

Typical Experience Range:

10+ years of hands-on macromolecular crystallography experience, including 5+ years in a leadership or supervisory role managing teams, facilities, or beamline operations.

Preferred:

Demonstrated experience leading a crystallography core facility or beamline, successful management of high-throughput structural pipelines, a strong track record of high-impact publications and PDB depositions, and experience interacting with industry partners and external synchrotron facilities.