CCP4i2: The new graphical user interface to the CCP4 program suite

Liz Potterton; Jon Agirre; Charles C. Ballard; Kevin Cowtan; Eleanor Dodson; Phil R. Evans; Huw T. Jenkins; Ronan Keegan; Eugene B. Krissinel; Kyle Stevenson; Andrey Lebedev; Stuart J. Mcnicholas; Robert A. Nicholls; Martin Noble; Navraj S. Pannu; Christian Roth; George M. Sheldrick; Pavol Skubak; Johan Turkenburg; Ville Uski; Frank von Delft; David G. Waterman; Keith Wilson; Martyn Winn; Marcin Wojdyr

doi:10.1107/S2059798317016035

CCP4i2: The new graphical user interface to the CCP4 program suite

Liz Potterton, Jon Agirre, Charles C. Ballard, Kevin Cowtan, Eleanor Dodson, Phil R. Evans, Huw T. Jenkins, Ronan Keegan, Eugene B. Krissinel, Kyle Stevenson, Andrey Lebedev, Stuart J. Mcnicholas, Robert A. Nicholls, Martin Noble^*, Navraj S. Pannu, Christian Roth, George M. Sheldrick, Pavol Skubak, Johan Turkenburg, Ville UskiFrank von Delft, David G. Waterman, Keith Wilson, Martyn Winn, Marcin Wojdyr

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

The CCP4 (Collaborative Computational Project, Number 4) software suite for macromolecular structure determination by X-ray crystallography groups brings together many programs and libraries that, by means of well established conventions, interoperate effectively without adhering to strict design guidelines. Because of this inherent flexibility, users are often presented with diverse, even divergent, choices for solving every type of problem. Recently, CCP4 introduced CCP4i2, a modern graphical interface designed to help structural biologists to navigate the process of structure determination, with an emphasis on pipelining and the streamlined presentation of results. In addition, CCP4i2 provides a framework for writing structure-solution scripts that can be built up incrementally to create increasingly automatic procedures.

Original language	English
Pages (from-to)	68-84
Number of pages	17
Journal	Acta crystallographica. Section D, Structural biology
Volume	74
Issue number	2
Early online date	1 Feb 2018
DOIs	https://doi.org/10.1107/S2059798317016035
Publication status	Published - 1 Feb 2018

Bibliographical note

Keywords

Automation
CCP4
CCP4i2
Graphical user interfaces
Pipelines
Structure solution

Access to Document

10.1107/S2059798317016035Licence: CC BY

rr5150
© 2018, The Author(s).
Final published version, 2.74 MBLicence: CC BY

Cite this

Potterton, L., Agirre, J., Ballard, C. C., Cowtan, K., Dodson, E., Evans, P. R., Jenkins, H. T., Keegan, R., Krissinel, E. B., Stevenson, K., Lebedev, A., Mcnicholas, S. J., Nicholls, R. A., Noble, M., Pannu, N. S., Roth, C., Sheldrick, G. M., Skubak, P., Turkenburg, J., ... Wojdyr, M. (2018). CCP4i2: The new graphical user interface to the CCP4 program suite. Acta crystallographica. Section D, Structural biology, 74(2), 68-84. https://doi.org/10.1107/S2059798317016035

@article{90996d74c2ad4d92b7454190b20eae4b,

title = "CCP4i2: The new graphical user interface to the CCP4 program suite",

abstract = "The CCP4 (Collaborative Computational Project, Number 4) software suite for macromolecular structure determination by X-ray crystallography groups brings together many programs and libraries that, by means of well established conventions, interoperate effectively without adhering to strict design guidelines. Because of this inherent flexibility, users are often presented with diverse, even divergent, choices for solving every type of problem. Recently, CCP4 introduced CCP4i2, a modern graphical interface designed to help structural biologists to navigate the process of structure determination, with an emphasis on pipelining and the streamlined presentation of results. In addition, CCP4i2 provides a framework for writing structure-solution scripts that can be built up incrementally to create increasingly automatic procedures.",

keywords = "Automation, CCP4, CCP4i2, Graphical user interfaces, Pipelines, Structure solution",

author = "Liz Potterton and Jon Agirre and Ballard, {Charles C.} and Kevin Cowtan and Eleanor Dodson and Evans, {Phil R.} and Jenkins, {Huw T.} and Ronan Keegan and Krissinel, {Eugene B.} and Kyle Stevenson and Andrey Lebedev and Mcnicholas, {Stuart J.} and Nicholls, {Robert A.} and Martin Noble and Pannu, {Navraj S.} and Christian Roth and Sheldrick, {George M.} and Pavol Skubak and Johan Turkenburg and Ville Uski and {von Delft}, Frank and Waterman, {David G.} and Keith Wilson and Martyn Winn and Marcin Wojdyr",

note = "{\textcopyright} 2018, The Authors(s). ",

year = "2018",

month = feb,

day = "1",

doi = "10.1107/S2059798317016035",

language = "English",

volume = "74",

pages = "68--84",

journal = "Acta crystallographica. Section D, Structural biology",

issn = "2059-7983",

publisher = "Wiley-Blackwell",

number = "2",

}

Potterton, L , Agirre, J, Ballard, CC, Cowtan, K, Dodson, E, Evans, PR, Jenkins, HT, Keegan, R, Krissinel, EB, Stevenson, K, Lebedev, A , Mcnicholas, SJ, Nicholls, RA, Noble, M, Pannu, NS, Roth, C, Sheldrick, GM, Skubak, P, Turkenburg, J, Uski, V, von Delft, F, Waterman, DG, Wilson, K, Winn, M & Wojdyr, M 2018, 'CCP4i2: The new graphical user interface to the CCP4 program suite', Acta crystallographica. Section D, Structural biology, vol. 74, no. 2, pp. 68-84. https://doi.org/10.1107/S2059798317016035

TY - JOUR

T1 - CCP4i2

T2 - The new graphical user interface to the CCP4 program suite

AU - Potterton, Liz

AU - Agirre, Jon

AU - Ballard, Charles C.

AU - Cowtan, Kevin

AU - Dodson, Eleanor

AU - Evans, Phil R.

AU - Jenkins, Huw T.

AU - Keegan, Ronan

AU - Krissinel, Eugene B.

AU - Stevenson, Kyle

AU - Lebedev, Andrey

AU - Mcnicholas, Stuart J.

AU - Nicholls, Robert A.

AU - Noble, Martin

AU - Pannu, Navraj S.

AU - Roth, Christian

AU - Sheldrick, George M.

AU - Skubak, Pavol

AU - Turkenburg, Johan

AU - Uski, Ville

AU - von Delft, Frank

AU - Waterman, David G.

AU - Wilson, Keith

AU - Winn, Martyn

AU - Wojdyr, Marcin

PY - 2018/2/1

Y1 - 2018/2/1

N2 - The CCP4 (Collaborative Computational Project, Number 4) software suite for macromolecular structure determination by X-ray crystallography groups brings together many programs and libraries that, by means of well established conventions, interoperate effectively without adhering to strict design guidelines. Because of this inherent flexibility, users are often presented with diverse, even divergent, choices for solving every type of problem. Recently, CCP4 introduced CCP4i2, a modern graphical interface designed to help structural biologists to navigate the process of structure determination, with an emphasis on pipelining and the streamlined presentation of results. In addition, CCP4i2 provides a framework for writing structure-solution scripts that can be built up incrementally to create increasingly automatic procedures.

AB - The CCP4 (Collaborative Computational Project, Number 4) software suite for macromolecular structure determination by X-ray crystallography groups brings together many programs and libraries that, by means of well established conventions, interoperate effectively without adhering to strict design guidelines. Because of this inherent flexibility, users are often presented with diverse, even divergent, choices for solving every type of problem. Recently, CCP4 introduced CCP4i2, a modern graphical interface designed to help structural biologists to navigate the process of structure determination, with an emphasis on pipelining and the streamlined presentation of results. In addition, CCP4i2 provides a framework for writing structure-solution scripts that can be built up incrementally to create increasingly automatic procedures.

KW - Automation

KW - CCP4

KW - CCP4i2

KW - Graphical user interfaces

KW - Pipelines

KW - Structure solution

UR - http://www.scopus.com/inward/record.url?scp=85041597477&partnerID=8YFLogxK

U2 - 10.1107/S2059798317016035

DO - 10.1107/S2059798317016035

M3 - Article

AN - SCOPUS:85041597477

SN - 2059-7983

VL - 74

SP - 68

EP - 84

JO - Acta crystallographica. Section D, Structural biology

JF - Acta crystallographica. Section D, Structural biology

IS - 2

ER -

CCP4i2: The new graphical user interface to the CCP4 program suite

Abstract

Bibliographical note

Keywords

Access to Document

Other files and links

Jon Agirre

Kathryn Cowtan

Keith Sanderson Wilson

CCP4 Grant Renewal 2014-2019: Question-driven crystallographic data

CCP4 funded Fellowship for Dr Kevin Cowtan

Cite this

CCP4i2: The new graphical user interface to the CCP4 program suite

Abstract

Bibliographical note

Keywords

Access to Document

Other files and links

Profiles

Jon Agirre

Kathryn Cowtan

Keith Sanderson Wilson

Projects

CCP4 Grant Renewal 2014-2019: Question-driven crystallographic data

CCP4 funded Fellowship for Dr Kevin Cowtan

Cite this