Macromolecular X-ray structure determination using weak, single-wavelength anomalous data

Selenium single-wavelength anomalous diffraction de novo phasing using an X-ray-free electron laser

Structural information about biological macromolecules near the atomic scale provides important insight into the functions of these molecules. To date, X-ray crystallography has been the predominant method used for macromolecular structure determination. However, challenges exist when solving structures with X-rays, including the phase problem and radiation damage. X-ray-free electron lasers (X...

Automatic protein structure solution from weak X-ray data

Determining new protein structures from X-ray diffraction data at low resolution or with a weak anomalous signal is a difficult and often an impossible task. Here we propose a multivariate algorithm that simultaneously combines the structure determination steps. In tests on over 140 real data sets from the protein data bank, we show that this combined approach can automatically build models whe...

Bayesian structure reconstruction from single molecule X-ray scattering data

Direct Phasing and Structure Determination of Macromolecules Using Single Wavelength Anomalous Scattering (SAS) of Sulfurs in the Native Crystals

CRYSTAL STRUCTURE AND MUTATIONAL ANALYSIS OF AMINOACYLHISTIDINE DIPEPTIDASE FROM VIBRIO ALGINOLYTICUS REVEAL A NEW ARCHITECTURE OF M20 METALLOPEPTIDASES Chin-Yuan Chang, Yin-Cheng Hsieh, Ting-Yi Wang, Yi-Chin Chen, Yu-Kuo Wang, Ting-Wei Chiang , Yi-Ju Chen, Cheng-Hsiang Chang, Chun-Jung Chen*, and Tung-Kung Wu* Department of Biological Science and Technology, National Chiao Tung University, Hsi...

X-ray structure determination at low resolution

As an example of structure determination in the 3.5-4.5 A resolution range, crystal structures of the ATPase p97/VCP, consisting of an N-terminal domain followed by a tandem pair of ATPase domains (D1 and D2), are discussed. The structures were originally solved by molecular replacement with the high-resolution structure of the N-D1 fragment of p97/VCP, whereas the D2 domain was manually built ...