Hello, A new project on the LCRC cluster has been requested. Please forward the information on to the LCRC Allocation sub-committee. Applicant's name: Zhipu Luo Applicant's institution: ANL Applicant's division: ANL-NCI Project Name: xtal Project title: Weak SAD Data Phasing and Model Building Associated funding: Intramural Research Program of the National Cancer Institute Other Systems: NA Science: Because of the availability of large number of structures of macromolecules stored in the Protein Data Bank(PDB), the majority of X-ray crystal structures of proteins and nucleic acids are nowadays solved by the Molecular Replacement technique. However, the crystal structures containing molecules for which there is no sufciently similar atomic model available, have to be solved by the Single-wavelength Anomalous Diffraction (SAD) method. To solve the crystal structure of novel proteins with weak SAD signal and low resolution data, huge amount trails are need to be setup in order to find the correct solution. Then iterative model building will take several days to generate the primary reasonable 3D model on high configuration desktop. Using LCRC cluster will significantly reduce the time from getting diffraction data to solving the crystal structures. Project description: This project will use LCRC cluster to solve the crystal structures of several important disease related proteins with weak SAD signal and low resolution diffraction data collected at APS. Phenix and SHELX are the main softwares for phasing SAD data. Phenix, Arp/wARP, and Buccaneer will be used for model building. Phenix and CCP4 will be used for structure refinement. Coot and Pymol wil be used for visualizing the models and electron density map. For model building in Phenix, 100 jobs for 100 processors in each run and total 10 runs will yield a reasonable initial model. Industry partnership: NA Project URL: Requested allocation: 35200 Q1: 0 Q2: 3200 Q3: 16000 Q4: 16000 Justification: Storage requirements: 1TB The requester has used undetermined amount hours of their initial startup project. In addition to approving an initial amount, please specify a Category and Subcategory for this project. For a list of the current selection of approved categories, please see: https://wiki.lcrc.anl.gov/wiki/Processes/Categories Once the Allocation committee has approved the project, please go to the Project Management page to create it: https://accounts.lcrc.anl.gov/projects.php Thank You, The LCRC Accounts System