UB Home Page CCR Home Page HWI Home Page
DOWNLOAD
Announcements
DREAR
Bugs
FAQs
Funding
Manuals
Multiprocessing
Parameters
References
Personnel
Report Structures
SnB Server
SnB Successes
SnB Tutorial
Contact
SnB Home Page

SnB References

  • A. The minimal function
     
    1. Debaerdemaeker, T. & Woolfson, M.M. (1983). On the application of phase relationships to complex structures XXII. Techniques for random phase refinement, Acta Cryst.A39,193-196.
    2. Hauptman, H.A. (1991). A minimal principle in the phase problem. In Crystallographic Computing 5: from Chemistry to Biology, edited by D.Moras, A.D. Podjarny & J.C. Thierry, 324-332. Oxford: IUCr & Oxford University Press.
    3. DeTitta, G.T., Weeks, C.M., Thuman, P., Miller, R. & Hauptman, H.A. (1994). Structure solution by minimal function phase refinement and Fourier filtering: theoretical basis, Acta Cryst. A50, 203-210.
       
  • B. The Shake-and-Bake (dual-space) phasing method
     
    1. Weeks, C.M., DeTitta, G.T., Miller, R. & Hauptman, H.A. (1993). Applications of the minimal principle to peptide structures, Acta Cryst. D49, 179-181.
    2. Weeks, C.M., DeTitta, G.T., Hauptman, H.A., Thuman, P. & Miller, R. (1994). Structure solution by minimal function phase refinement and Fourier filtering: II. implementation and applications, Acta Cryst. A50, 210-220.
    3. Weeks, C.M., Sheldrick, G.M., Miller, R., Uson, I. & Hauptman, H.A. (1999). Ab initio phasing by dual-space direct methods, Bulletin of the Czech & Slovak Cryst. Assn. in press.
       
  • C. SnB program
     
    1. Version 1.5: Miller, R., Gallo, S.M., Khalak, H.G. & Weeks, C.M. (1994). SnB: crystal structure determination via Shake-and-Bake, J. Appl. Cryst. 27, 613-621.
    2. Version 2.0: Weeks, C.M. & Miller, R. (1999). The design and implementation of SnB v2.0, J. Appl. Cryst.32, 120-124.
       
  • D. Significant Shake-and-Bake applications
     
    1. First unknown: Miller, R., DeTitta, G.T., Jones, R., Langs, D.A., Weeks, C.M. & Hauptman, H.A. (1993). On the application of the minimal principle to solve unknown structures, Science259, 1430-1433.
    2. First large molecule: Weeks, C.M., Hauptman, H.A., Smith, G.D., Blessing, R.H., Teeter, M.M. & Miller, R. (1995). Crambin: A direct solution for a 400 atom structure, Acta Cryst. D51, 33-38.
    3. First substructure: Smith, G.D., Nagar, B., Rini, J.M., Hauptman, H.A. & Blessing, R.H. (1998). The use of SnB to determine an anomalous scattering substructure, Acta Cryst. D54, 799-804.
    4. First unknown substructure: Turner, M.A., Yuan, C.-S., Borchardt, R.T., Hershfield, M.S., Smith, G.D. & Howell, P.L. (1998). Structure determination of selenomethionyl S-adenosylhomocysteine hydrolase using data at a single wavelength, Nature Structural Biology 5, 369-376.
       
  • E. SnB parameters
     
    1. Chang, C.-S., Weeks, C.M., Miller, R. & Hauptman, H.A. (1997). Incorporating tangent refinement in the Shake-and-Bake formalism, Acta Cryst. A53, 436-444.
    2. Weeks, C. M. & Miller, R. (1999). Optimizing Shake-and-Bake for proteins, Acta Cryst. D55, 492-500.
    3. Howell, P.L., Blessing, R.H., Smith, G.D. & Weeks, C.M. (2000). Optimum DREAR and SnB parameters for determining selenium atom substructures, Acta Cryst. D, in press.
       
  • F. SnB usage
     
    1. Xu, H., Weeks, C.M., Deacon, A.M., Miller, R. & Hauptman, H.A. (2000). Ill-conditioned Shake-and-Bake: The trap of the false minimum, Acta Cryst. A56, 112-118.
       
  • G. Normalization & the DREAR suite
     
    1. Blessing, R.H., Guo, D.Y. & Langs, D.A. (1998). Intensity statistics and normalization. In Direct methods for solving macromolecular structures, edited by S. Fortier, pp 47-71. Dordrecht: Kluwer Academic Publishers.
    2. Blessing, R.H. & Smith, G.D. (1999). Difference structure factor normalization for heavy-atom or anomalous-scattering substructure determinations, J. Appl. Cryst. 32, 664-670.