8BIT: Crystal structure of acyl-CoA synthetase from Metallosphaera sedula in complex with Coenzyme A and acetyl-AMP
X-ray · 3.10 Å · released 15 Nov 2023 · Metallosphaera sedula DSM 5348
Ligands: 6R9, COA
How it was solved
- Method
- X-ray
- Resolution
- 3.10 Å
- Released
- 15 Nov 2023
- Rfree
- 0.277
- Rwork
- 0.210
- Clashscore
- 10.59
- Ramachandran outliers
- 0.27%
- Rotamer outliers
- 8.22%
Crystallisation
- Technique
- Vapor Diffusion, Hanging Drop
- pH
- 5.2
- Temperature
- 293.0 K
Protein solution(~3 mg/ml) was mixed to a final volume of 1 uL in 1:1 ratio with reservoir solution containing 0.1M acetate pH 5.2, 0.2M NaCl, 6-8% PEG 1500.
What it led to
FAFFAbout: A small LLM trained on the PSI TargetTrack archive, forecasting which targets crystallise and which fail
Playbook · 15 Sep 2026
Primary citation
Adapting an acyl CoA ligase from Metallosphaera sedula for lactam formation by structure-guided protein engineering
Front Catal 2024
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