Key Responsibilities and Required Skills for X-ray Crystallography Coordinator

🎯 Role Definition

The X-ray Crystallography Coordinator is a hands-on technical and operational leader who manages day-to-day crystallography operations for a core facility or laboratory. This role coordinates instrument scheduling, maintains and troubleshoots single-crystal and powder X-ray diffractometers and detectors, designs and implements data collection and processing pipelines, trains and supports internal and external users (students, postdocs, and industry partners), enforces safety and GLP/SOP compliance, and partners with research teams to accelerate structure determination and materials characterization. The Coordinator will also lead continuous improvement projects, maintain detailed experiment and instrument logs, and contribute to grant-ready metrics and facility reporting.

📈 Career Progression

Typical Career Path

Entry Point From:

Postdoctoral researcher in structural biology, chemistry, materials science
Senior crystallography or XRD scientist / research specialist
Laboratory manager with hands-on diffraction experience

Advancement To:

Core Facility Manager / Structural Biology Facility Director
Senior Scientist, Structural Characterization
Head of Crystallography / X-ray Methods Development

Lateral Moves:

Beamline Scientist (synchrotron facility)
Applications Scientist / Technical Sales for diffractometer manufacturers
R&D Scientist in materials or pharmaceutical industry

Core Responsibilities

Primary Functions

Lead and coordinate daily operation of single-crystal and powder X-ray diffractometers (including CCD, Pilatus, HyPix, and area detectors), ensuring instruments are calibrated, aligned, and available for scheduled experiments.
Design and execute optimized X-ray data-collection strategies for small-molecule and macromolecular crystals, balancing exposure time, resolution, redundancy, and radiation damage to maximize data quality.
Operate and maintain cryo-cooling systems, goniometers, sample changers, robotic mounts, and vacuum or low-temperature accessories; perform routine preventative maintenance and coordinate vendor service visits.
Provide expert, hands-on support to internal and external users on crystal mounting, loop selection, cryo-protection, and sample handling techniques to maximize success rates for structure determination.
Process raw diffraction images using industry-standard software stacks (XDS, DIALS, MOSFLM, HKL-2000/3000) and perform scaling, merging, and basic phasing to deliver preliminary data and structure solutions.
Refine and validate structures using SHELX, PHENIX, CCP4, Olex2, REFMAC, and related packages; generate deposition-ready models and advise on validation metrics (Rfree, Rwork, RSCC, geometry).
Develop and maintain automated data-processing pipelines and job submission workflows to accelerate turnaround for routine experiments and remote data collection.
Manage user scheduling, sample queues, remote-access sessions, and prioritization of experiments; implement fair-use policies and maintain user training and access records.
Train students, postdocs, faculty, and industrial users in X-ray diffraction theory, instrument operation, software use, and best practices for sample preparation and data interpretation.
Troubleshoot hardware and software issues in collaboration with engineering teams and commercial vendors; diagnose detector artifacts, goniometer misalignments, and network/storage bottlenecks.
Maintain instrument logs, SOPs, safety protocols, and calibration records to ensure compliance with institutional and regulatory requirements (GLP, radiation safety).
Implement and manage data management, backup, and archival solutions for diffraction images, processed data, and project metadata; ensure reproducibility and easy retrieval for publications and deposits.
Coordinate with synchrotron beamline scientists to plan remote or on-site beamtime, prepare shipping and cold-chain logistics for cryo-cooled crystals, and assist users with beamline-specific requirements.
Lead continuous improvement initiatives to increase throughput and data quality, including adopting new detectors, automation tools, and advanced phasing or refinement methods.
Provide scientific consultation and experimental design support for interdisciplinary projects in structural biology, medicinal chemistry, polymer science, and inorganic materials.
Prepare technical reports, facility usage metrics, grant support letters, and training materials to support facility funding, instrumentation requests, and user grant applications.
Enforce laboratory safety practices, radiation safety training, and hazardous-material handling specific to X-ray instrumentation and cryogens; respond to and document incidents per institutional protocols.
Oversee inventory management for consumables (loops, pins, cryo-tubes, adhesives), spare parts, and reagent stocks; coordinate purchasing and budget tracking for instrument maintenance.
Establish and lead quarterly user meetings, workshops, and short courses to disseminate best practices, software updates, and method developments across the user community.
Collaborate with IT and storage teams to maintain high-throughput data transfer, secure remote access (VPN/SSH/HTTPS), and metadata capture for automated deposition to PDB, CSD, or institutional repositories.
Evaluate and pilot new crystallography technologies (serial crystallography, room-temperature data collection, microfocus sources, X-ray free-electron lasers) and assess feasibility for the facility.
Support quality assurance efforts including benchmarking instrument performance with standards, conducting test datasets, and producing performance reports for stakeholders.
Mentor junior staff and student operators; establish competency-based training checkpoints and certification for independent instrument use.
Facilitate cross-disciplinary collaborations by translating crystallographic results into actionable insights for chemists, biologists, and materials scientists and participating in interdisciplinary research meetings.

Secondary Functions

Support ad-hoc data requests, custom analyses, and exploratory data interpretation for collaborators and principal investigators.
Contribute to the facility’s strategic plan, roadmap for instrument upgrades, and user-service development to increase impact and revenue.
Contribute to manuscripts, methods sections, and grant proposals by providing technical descriptions, data quality assessments, and methodological best practices.
Assist with outreach and marketing of facility capabilities to grow user base, including preparing web content, training modules, and social media highlights.
Manage billing, cost-recovery accounting, and user invoicing in partnership with administrative staff to maintain sustainable facility operations.
Coordinate training certifications and cross-training schedules so multiple staff members can cover critical instrumentation and user support.
Assist with recruitment and onboarding of technical staff, prepare job descriptions, and participate in candidate interviews for facility roles.
Participate in institutional committees relevant to core facilities, instrumentation strategy, and research infrastructure planning.

Required Skills & Competencies

Hard Skills (Technical)

Proficient operation of single-crystal X-ray diffractometers and powder XRD instruments (e.g., Bruker, Rigaku, PANalytical) including detector types such as CCD, CMOS, Pilatus, and HyPix.
Strong experience with crystallographic data processing pipelines: XDS, DIALS, MOSFLM, HKL-2000/3000 and scaling/merging using XSCALE/AIMLESS.
Structure solution and refinement expertise using SHELX, PHENIX, CCP4, Olex2, REFMAC, and automated model-building tools.
Practical knowledge of molecular replacement, anomalous phasing (SAD/MAD), direct methods, and experimental phasing strategies.
Experience handling cryo-cooling, cryo-protectant screening, and low-temperature data collection techniques to mitigate radiation damage.
Familiarity with serial crystallography workflows, microfocus beam optics, and sample changers/robotic handlers.
Competence with scientific software ecosystems and scripting for automation: Python, shell scripting, and pipeline orchestration (e.g., Nextflow, Snakemake) for reproducible processing.
Knowledge of data management and deposition pipelines for PDB, CSD, and institutional repositories; experience preparing CIFs and PDB submissions.
Practical troubleshooting skills for hardware (detector electronics, goniometers, X-ray sources), vacuum systems, and cryogenics; liaise with vendors for repairs.
Experience with laboratory safety, radiation safety procedures, SOP creation, GLP/compliance, and hazardous materials handling.
Familiarity with Linux workstation administration, networked storage systems, and high-throughput data transfer tools (rsync, Globus, FTP).
Ability to use microscopy and imaging tools (polarized light microscopy, optical comparators) to assess crystal quality and morphology.

Soft Skills

Excellent verbal and written communication for training diverse user groups, writing SOPs, and contributing to publications and grant applications.
Strong customer-service orientation and ability to support academic and commercial clients with varying levels of expertise.
Project management and organizational skills to balance instrument schedules, maintenance, and simultaneous user projects.
Problem-solving mindset and attention to detail to diagnose complex instrumentation and data-processing issues.
Teaching and mentoring capabilities to upskill users and junior staff in experimental techniques and software.
Collaborative team player who can build productive relationships across departments (chemistry, biology, materials, IT).
Time management and prioritization skills to deliver high-quality results under tight turnaround requirements.
Data stewardship mindset: commitment to reproducibility, metadata capture, and FAIR data principles.

Education & Experience

Educational Background

Minimum Education:

B.S. or M.S. in Chemistry, Crystallography, Structural Biology, Materials Science, Physics, or related discipline with significant hands-on diffraction experience.

Preferred Education:

Ph.D. in Structural Biology, Chemistry, Materials Science, or Physics with postdoctoral or core-facility experience in X-ray crystallography or synchrotron beamline operations.

Relevant Fields of Study:

Structural Biology / Protein Crystallography
Inorganic / Organic Chemistry
Materials Science & Engineering
Physics (Condensed Matter / Instrumentation)
Crystallography and Mineralogy

Experience Requirements

Typical Experience Range: 3–8+ years of hands-on experience operating X-ray diffractometers, data processing, and user support in academic, national lab, or industry core facility settings.

Preferred:

5+ years leading crystallography operations or working as a crystallography scientist, with demonstrated experience in instrument maintenance, user training, and pipeline development.
Prior experience coordinating facility scheduling, budgeting, and vendor relations is highly desirable.
Demonstrated track record supporting publications, PDB/CSD depositions, and collaborative research projects.