Structure validation in chemical crystallography

By A. L. Spek. 2009

3,209 citations recorded by the source corpus.

This paper reports on the current status of structure validation in chemical crystallography.

Subfields: Materials Chemistry, Physical and Theoretical Chemistry

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Materials Chemistry

1. Randy J. Read
2. Paul D. Adams
3. G. Murshudov
4. A. McCoy
5. T. Croll
6. Pavel V. Afonine
7. Martyn D. Winn
8. G. Bunkoczi

In Physical and Theoretical Chemistry

1. Randy J. Read
2. Paul D. Adams
3. K. Wilson
4. S. McNicholas
5. E. Potterton
6. J. Bacik
7. D. Dunaway-Mariano
8. R. Grosse-Kunstleve

Citations in the corpus

• Overview of the CCP4 suite and current developments (2011, methodology): “Similarly, iMOSFLM can be used to interface the data-processing programs POINTLESS and SCALA .”
• Phaser crystallographic software (2007, methodology): “These keyword classes are a standalone part of the Phaser code and have already been used in other software developments ( Pointless ; Evans, 2006).”
• The target landscape of clinical kinase drugs (2017, positive): “Using an internal MELK structure as a search model, data were processedwith iMOSFLM (68, 75) or XDS (63, 64) merged with SCALA (68, 76) and phased via molecular replacement with Phaser (68, 77).”
• LGP2 is a positive regulator of RIG-I– and MDA5-mediated antiviral responses (2010, positive): “Data were indexed and processed with XDS (Kabsch, 1993) and scaled with SCALA (CCP4, 1994; Evans, 2006).”
• Integration, scaling, space-group assignment and post-refinement (2010, background): “The squared structure-factor amplitudes of equivalent reflections should be equal and many scaling procedures (see, for example Evans, 2006; Otwinowski et al. , 2003; Kabsch, 1988 b ) exploit this a priori knowledge to determine a correction factor for each observed intensity.”
• Data processing and analysis with the autoPROC toolbox (2011, positive): “Subsequent developments added support for XDS (Kabsch, 2010) as the data-processing engine and POINTLESS (Evans, 2006) for space-group determination.”
• Linking crystallographic model and data quality (2012, neutral): “problem that values can be misestimated (6, 11).”
• Structural insights into RNA recognition by RIG-I (2011, neutral): “Integration, scaling and merging of the intensities were carried out by using the programs XDS (Kabsch, 2010) and SCALA (Evans, 2006).”
• DIALS: implementation and evaluation of a new integration package (2018, positive): “The data were processed with xia 2 (Winter, 2010) using DIALS for indexing, refinement and integration using POINTLESS (Evans, 2006) and AIMLESS (Evans & Murshudov, 2013) for scaling.”
• iMOSFLM: a new graphical interface for diffraction-image processing with MOSFLM (2011, neutral): “1) allows control of data integration and in addition symmetry detection ( POINTLESS ) and preliminary scaling ( SCALA ; Evans, 2006).”