Crystallographic data and model quality

What is CC1 2 in crystallography?
CC1/2 is the Pearson correlation coefficient obtained by comparing these two sets of intensities.
As mentioned earlier, the cal- culations are usually done after the two sets of intensities have been divided into thin shells of increasing resolution so that the dependence of CC1/2 on resolution can be determined..
What is completeness crystallography?
Completeness of data can be defined by the number of collected crystallographic reflections in comparison to the number of theoretically possible reflections unique for the given crystal symmetry..
A corrected R-factor, Rmeas, is introduced as the equivalent robust indicator of data consistency.
In addition, we introduce Rmrgd an R-factor that reflects the gain in accuracy upon averaging of equivalent reflections, as a useful indicator of the quality of reduced data.
CC1/2 is the Pearson correlation coefficient obtained by comparing these two sets of intensities.
As mentioned earlier, the cal- culations are usually done after the two sets of intensities have been divided into thin shells of increasing resolution so that the dependence of CC1/2 on resolution can be determined.

It discusses the relation between precision and accuracy and the crystallographic indicators used to estimate them, as well as topics like completeness and high

This article gives a consistent classification of sources of random and systematic errors in crystallographic data, and their influence on the averaged

Can a crystallographer build a complete model?

At higher resolutions of 2–2

5 Å, auto-building procedures (Cowtan, 2006; Terwilliger et al

, 2008) and experienced crystallographers are capable of building a (nearly) complete model and including most of the ordered solvent molecules and ligands in the correct conformations (Blow, 2002)

How do you measure crystallographic data quality?

Crystallographic data quality is commonly assessed by an analogous indicator R merge (originally [ 3] R sym ), which measures the spread of n independent measurements of the intensity of a reflection, I i ( hkl ), around their average, I‒(hkl) : Rmerge = ∑hkl ∑n i=1 ∣ Ii(hkl) − I‒(hkl)∣∣∣∣ ∑hkl ∑n i=1 Ii(hkl)

Should structural models be taken into account when interpreting crystallographic data?

Analysis of the quality of crystallographic data and the limitations of structural models | Journal of General Physiology | Rockefeller University Press Arkhipova et al

caution that the limitations of structural models be taken into account when interpreting crystallographic data

crystallographic macromolecular model is typically characterized by a list of quality criteria, such as R factors, deviations from ideal stereochemistry and average B factors, which are usually provided as tables in publications or in structural databases.

Crystallographic data and model quality

What is CC1 2 in crystallography?

What is completeness crystallography?

Can a crystallographer build a complete model?

How do you measure crystallographic data quality?

Should structural models be taken into account when interpreting crystallographic data?