This is very much an ongoing project to gather some of the more significant, thought-provoking and interesting literature references associated with crystallographic methods and the theory behind them. Programs have become sufficiently advanced that you can solve structures while knowing relatively little theory. This little collection is intended as an antidote to that.

This list is incomplete. You know it, and in particular I know it, but assembling the edifice from scratch turns out to require quite a lot of effort. If you want certain papers included in the list please send them to me (a PubMed URL is often the most useful for me) - see the Contact link in the menu bar. Many of the citations are culled from PubMed but the actual format is somewhat variable. In cases where I can, links to the PubMed or IUCr pages are linked in. In a few cases I've detected PDFs on the web, but for copyright reasons I do not host any PDFs here. The order within each subject is arbitrary, but I tend to put older pivotal references at the top, and cluster related papers (by author or technique) together. Sometimes I put a little commentary text on the end of the reference, particularly for older work or for papers that I've found especially useful.


Data Collection

Data Processing and Initial Analysis

Experimental Phasing


Molecular Replacement

Density Modification

B-C Wang pioneered the use of solvent flattening to improve phase quality in experimental maps, dating from the early 1980's. Subsequently there have been many embellishments to the basic idea, to the point where it's an extremely powerful technique. (Need more references on Averaging, including things dating to the "Joy of Skewing").



Since people on occasion completely mess up their structures or make more subtle pernicious errors that are less obvious, validation has emerged as a critical component of structure determination. The papers of Gerard Kleywegt are always worth a read, as they pull few punches. The first three in this list, the "angry young men" articles, are mandatory. Validation software helps a lot too: PROCHECK in the early days, MOLPROBITY more recently, possibly aided and abetted by POLYGON.



To add: CSD.


(There are some notable exceptions to this within structural biology, including the whole MsbA/EmrE saga).