📋 Workflow
Full workflow, products add-to-cart directly1
Grow a crystal
Hours–daysGrow a suitable single crystal (0.1–0.5 mm) by slow evaporation, diffusion, or cooling.
💡 Tip Clean, well-formed crystals diffract better
⚠️ Caution Too small → weak; too large → absorption
🧪 Materials for this step (click to shop by spec/brand)
2
Select and mount the crystal
20 minPick a well-formed single crystal under a microscope and mount it on a glass fiber or loop.
💡 Tip Use cryo-oil for low-temperature mounting
⚠️ Caution Cracked or twinned crystals fail to solve
🧪 Materials for this step (click to shop by spec/brand)
3
Data collection
1–6 hCenter the crystal, index the unit cell, and collect diffraction frames over many angles.
💡 Tip Resolution and completeness govern solution quality
⚠️ Caution Keep cryostream stable to avoid ice
🧪 Materials for this step (click to shop by spec/brand)
4
Solve and refine
1–3 hPhase-solve and refine the structure to obtain atomic coordinates and R-factors.
💡 Tip Check R-factor, residual density, and related quality metrics
⚠️ Caution Handle hydrogen placement properly
🧪 Materials for this step (click to shop by spec/brand)
5
Determine absolute configuration
30 minUse the Flack parameter and anomalous scattering to assign absolute configuration.
💡 Tip Rely on heavy-atom anomalous scattering for Flack
⚠️ Caution Light-atom compounds have large Flack uncertainty
🧪 Materials for this step (click to shop by spec/brand)
⚠️ 5 Common Beginner Mistakes
- ① Poor crystal gives weak diffraction
- ② Twinning/multi-crystal fails indexing
- ③ Unstable cryostream drifts data
- ④ Misreading residual peaks as real atoms
- ⑤ Publishing under-refined structures
❓ FAQ
+Crystallization is hard
Try solvent pairs, cooling rates, or diffusion approaches.
+What R-factor is good?
R<0.08 is usable; <0.05 is ideal.
+Must it be a single crystal?
Powder XRD gives phases; atomic coordinates need single crystal.