X Ray Crystallography Data Processing & Refinement — Hands-on

Gain a practical, workflow-level understanding of X-ray crystallography data processing. From raw diffraction images through indexing, integration, scaling, phasing, refinement and validation, you will learn how high-quality macromolecular structures are generated, assessed and prepared for deposition.

X Ray Crystallography Data Processing & Refinement

Help Desk · WhatsApp

Session Index

Session 1 — Data Collection Strategy & Image QC Session 2 — Indexing, Integration & Scaling Session 3 — Phasing, Model Building & Refinement Session 4 — Validation, Deposition & Troubleshooting

Session 1

Fee: Rs 8800

Data Collection Strategy & Image QC

Crystal assessment and data collection strategy

unit cell screening multiplicity & completeness radiation damage considerations

Raw image inspection and quality indicators

spot shape & streaking ice rings & overloads resolution estimation

Overview of processing suites and file formats

XDS / DIALS concepts HKL family overview MTZ, HKL, CIF basics

Session 2

Fee: Rs 11800

Indexing, Integration & Scaling

Indexing and lattice determination

spot finding unit cell refinement space group ambiguity

Integration and profile fitting

peak profiles partiality & overlaps per-image statistics

Scaling, merging and data quality metrics

Rmerge / Rmeas / Rpim I/σ (I) & CC1/2 resolution cutoffs

Session 3

Fee: Rs 14800

Phasing, Model Building & Refinement

Phasing strategies and map calculation

MR / SAD / MAD overview figure of merit density modification ideas

Model building in electron density maps

backbone tracing side chain fitting water and ligand placement

Refinement cycles and parameter choices

Rwork / Rfree B-factor models restraints and weighting

Session 4

Fee: Rs 18800

Validation, Deposition & Troubleshooting

Geometry and model quality checks

Theory + Practical

Comprehensive validation and outlier analysis

Ramachandran plots clash scores & rotamers map vs model inspection

Deposition, documentation and common problems

PDB / mmCIF deposition validation reports troubleshooting checklist

PDF

X Ray Crystallography Data Processing & Refinement Training | Indexing, Integration, Phasing, Validation

X Ray Crystallography Data Processing & Refinement — Hands-on