International
Tables for
Crystallography
Volume F
Crystallography of biological macromolecules
Edited by E. Arnold, D. M. Himmel and M. G. Rossmann

International Tables for Crystallography (2012). Vol. F, ch. 18.6, p. 512   | 1 | 2 |

Section 18.6.1. Introduction

A. T. Brunger,a* P. D. Adams,b W. L. DeLano,c P. Gros,d R. W. Grosse-Kunstleve,b J.-S. Jiang,e N. S. Pannu,f R. J. Read,g L. M. Riceh and T. Simonsoni

aHoward Hughes Medical Institute, and Departments of Molecular and Cellular Physiology, Neurology and Neurological Sciences, and Stanford Synchrotron Radiation Laboratory (SSRL), Stanford University, 1201 Welch Road, MSLS P210, Stanford, CA 94305, USA,bThe Howard Hughes Medical Institute and Department of Molecular Biophysics and Biochemistry, Yale University, New Haven, CT 06511, USA,cGraduate Group in Biophysics, Box 0448, University of California, San Francisco, CA 94143, USA,dCrystal and Structural Chemistry, Bijvoet Center for Biomolecular Research, Utrecht University, Padualaan 8, 3584 CH Utrecht, The Netherlands,eProtein Data Bank, Biology Department, Brookhaven National Laboratory, Upton, NY 11973–5000, USA,fDepartment of Mathematical Sciences, University of Alberta, Edmonton, Alberta, Canada T6G 2G1,gDepartment of Haematology, University of Cambridge, Wellcome Trust Centre for Molecular Mechanisms in Disease, CIMR, Wellcome Trust/MRC Building, Hills Road, Cambridge CB2 2XY, England,hDepartment of Molecular Biophysics and Biochemistry, Yale University, New Haven, CT 06511, USA, and iLaboratoire de Biologie Structurale (CNRS), IGBMC, 1 rue Laurent Fries, 67404 Illkirch (CU de Strasbourg), France
Correspondence e-mail:  brunger@stanford.edu

18.6.1. Introduction

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We have developed a new and advanced software system, the Crystallography & NMR System (CNS), for crystallographic and NMR structure determination (Brünger et al., 1998[link]). The goals of CNS are: (1) to create a flexible computational framework for exploration of new approaches to structure determination; (2) to provide tools for structure solution of difficult or large structures; (3) to develop models for analysing structural and dynamical properties of macromolecules; and (4) to integrate all sources of information into all stages of the structure-determination process.

To meet these goals, algorithms were moved from the source code into a symbolic structure-determination language which represents a new concept in computational crystallography. The high-level CNS computing language allows definition of symbolic target functions, data structures, procedures and modules. The CNS program acts as an interpreter for the high-level CNS language and includes hard-wired functions for efficient processing of computing-intensive tasks. Methods and algorithms are therefore more clearly defined and easier to adapt to new and challenging problems. The result is a multi-level system which provides maximum flexibility to the user (Fig. 18.6.1.1)[link]. The CNS language provides a common framework for nearly all computational procedures of structure determination. A comprehensive set of crystallographic procedures for phasing, density modification and refinement has been implemented in this language. Task-oriented input files written in the CNS language, which can also be accessed through an HTML graphical interface (Graham, 1995[link]), are available to carry out these procedures.

[Figure 18.6.1.1]

Figure 18.6.1.1 | top | pdf |

CNS consists of five layers which are under user control. The high-level HTML graphical interface interacts with the task-oriented input files. The task files use the CNS language and the modules. The modules contain CNS language statements. The CNS language is interpreted by the CNS Fortran77 program. The program performs the data manipulations, data operations and `hard-wired' algorithms.

References

Brünger, A. T., Adams, P. D., Clore, G. M., DeLano, W. L., Gros, P., Grosse-Kunstleve, R. W., Jiang, J.-S., Kuszewski, J., Nilges, M., Pannu, N. S., Read, R. J., Rice, L. M., Simonson, T. & Warren, G. L. (1998). Crystallography & NMR System (CNS): a new software suite for macromolecular structure determination. Acta Cryst. D54, 905–921.
Graham, I. S. (1995). The HTML Sourcebook. John Wiley and Sons.








































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