2C19: 5-(4-Carboxy-2-oxo-butylsulfanyl)-4-oxo-pentanoic acid acid bound to Porphobilinogen synthase from Pseudomonas aeruginosa
X-ray · 2.05 Å · released 20 Jun 2006 · Pseudomonas aeruginosa
How it was solved
- Method
- X-ray
- Resolution
- 2.05 Å
- Released
- 20 Jun 2006
- Rfree
- 0.201
- Rwork
- 0.144
- Clashscore
- 6.97
- Ramachandran outliers
- 0.15%
- Rotamer outliers
- 2.66%
Crystallisation
- Technique
- Vapor Diffusion, Hanging Drop
- pH
- 7.5
HANGING DROP IN 24-WELL LIMBRO PLATES. DROPS MADE OF 5 MICROL PROTEIN SOLUTION (10 MG/ML PROTEIN, 50 MM TRIS-HCL, PH 7.5, 5 MM MGCL2, 10 MM 5-(4-CARBOXY-2-OXO-BUTYLSULFANYL)-4-OXO-PENTANOIC ACID DISODIUM SALT) PLUS 5 MICROL RESERVOIR SOLUTION (17.0 % (W/V) PEG-3350, 120 MM NA-TARTRATE) ABOVE 500 MICROL OF RESERVOIR SOLUTION.
What it led to
ChemSage: A hybrid, chemically aware LLM for drug discovery: RAG for facts, a QLoRA-tuned model for behavior
Playbook · 1 Jul 2026
Do it yourself
Field Guide: Xray and crystallisation
Unlocking Membrane Protein Structures: The Crystallization Revolution Reshaping Drug Discovery
Engineering Protein Stability: Unlocking the Secrets of Successful Crystallization
AXIS: Closing the Loop on Crystal Detection
Playbook
The Self-Driving Lab: How Automation and AI Are Redefining the Pace of Discovery
Tools
GOBSMACKED ↗
fold, dock, relax and annotate a protein-ligand complex on your own GPU, then find the crystal structure and g
CODSWALLOP ↗
every PDB entry for a protein family in one place: what was actually made, what it bound, what crystallised, a
TopPDBLX ↗
every crystallisation condition in the protein data bank, parsed and indexed: what worked, how often, and how
FlexAppeal ↗
Set up protein molecular dynamics without writing the script: every OpenMM option explained, a self-contained
BoltzMaker ↗
Build and analyze Boltz-2 protein structure prediction campaigns: a guided input wizard, YAML generation, and