Advancing X-ray Crystallography via Protein Structure Prediction Acknowledgements: Dr. Jingfen Zhang Tran Nguyen Dr. Rajkumar Bondugula Dr. Dong Xu Dr.

Advancing X-ray Crystallography via Protein

Structure Prediction

Acknowledgements:Dr. Jingfen ZhangTran NguyenDr. Rajkumar BondugulaDr. Dong XuDr. Jack TannerNIH grant 2-T15-LM07089-16

Christopher BottomsUniversity of Missouri-Columbia

December 1, 2007

proteincrystal

X-ray beam

det

ecto

r

Intensities

Phases

Sources of Phase Information

• Additional Experimental Steps– Modify crystal– Modify protein– Collect additional data

• Similar Protein Structures– Proteins with 30-100% seq ID– Predicted protein structures

ALAInitial map calculated from X-ray data and poly-alanine predicted structure.

Final map calculated from X-ray data and final structure.

TYR

1oot

Map calculated from X-ray data and all-atom predicted structure

Predicted(all atom)

1k33

Final

Final map calculated from X-ray data and final structure.

Final

1k33

1k33

Final

Predicted(all atom)

Future Directions

[email protected]

• Improving predictions for larger proteins

• Utilizing general selection criteria