Crystal Structure Refinement: A Crystallographer's Guide to SHELXL

Hardcover (Print)
Buy New
Buy New from BN.com
$123.81
Used and New from Other Sellers
Used and New from Other Sellers
from $97.33
Usually ships in 1-2 business days
(Save 30%)
Other sellers (Hardcover)
  • All (5) from $97.33   
  • New (4) from $97.33   
  • Used (1) from $123.80   

Overview


Crystal Structure Refinement is a mixture of textbook and tutorial. As A Crystallographers Guide to SHELXL it covers advanced aspects of practical crystal structure refinement, which have not been much addressed by textbooks so far. After an introduction to SHELXL in the first chapter, a brief survey of crystal structure refinement is provided. Chapters three and higher address the various aspects of structure refinement, from the treatment of hydrogen atoms to the assignment of atom types, to disorder, to non-crystallographic symmetry and twinning. One chapter is dedicated to the refinement of macromolecular structures and two short chapters deal with structure validation (one for small molecule structures and one for macromolecules). In each of the chapters the book gives refinement examples, based on the program SHELXL, describing every problem in detail. It comes with a CD-ROM with all files necessary to reproduce the refinements.
Read More Show Less

Editorial Reviews

From the Publisher

"A key purchase for a wide population of scientists engaged in crystal structure determination...The depth of coverage of important topics such as twinning and disorder will be very valuable to structural scientists, and will provide information and an approach that is not currently available. "--Alexander J. Blake, University of Nottingham

"A high quality text."--David J. Watkin, University of Oxford

Read More Show Less

Product Details

Meet the Author

Dr. Peter Müller
Department of Chemistry
Massachusetts Institute of Technology
77 Massachusetts Avenue, Building 2, Room 325
Cambridge, MA 02139, USA

Dr. Regine Herbst-Irmer
Department of Structural Chemistry
Institute of Inorganic Chemistry
University of Göttingen
Tammannstr. 4
D-37077 Göttingen, Germany

Prof. Dr. Anthony L. Spek
Laboratory of Crystal and Structural Chemistry
Bijvoet Center for Biomolecular Research
Utrecht University
Padualaan 8
3584 CH Utrecht, The Netherlands

Dr. Thomas R. Schneider
IFOM - The FIRC Institute of Molecular Oncology
Biocrystallography and Structural Bioinformatics
Via Adamello 16
I-20139 Milan, Italy

Dr. Michael R. Sawaya
Research Faculty, UCLA Technology Center
University of California Los Angeles
Box 951662
Los Angeles, CA 90095-1662, USA
Peter Müller has worked in George Sheldrick's research group for over five years, where he received a thorough crystallographic education. He studied chemistry and crystallography (M.S. in 1997) and received his Ph.D. with George Sheldrick in 2001 on a thesis entitled "Problems of Modern High-Resolution Single-Crystal X-Ray Structure Determination" From 2001 to 2004, he spent three years in Los Angeles as a postdoc in David Eisenberg's group at UCLA. There he worked in the field of molecular and structural biology. Currently, he is the director of the X-ray diffraction facility at MIT.
Dr. Müller taught basic and advanced crystallography (both theory and lab classes) in Göttingen, Los Angeles and now at MIT, and has held several structure refinement workshops around the USA and in Germany.

For further details please see also online CV: http://web.mit.edu/x-ray/pmueller/CV.html

Read More Show Less

Table of Contents

1. SHELXL, Sheldrick/Müller
2. Crystal Structure Refinement, Müller
3. Hydrogen Atoms, Müller
4. Atom Type Assignment, Müller
5. Disorder, Müller
6. Pseudo Symmetry, Müller
7. Twinning, Herbst-Irmer
8. Artefacts, Müller
9. Structure Validation, Spek
10. Protein Refinement with SHELXL, Schneider
11. Protein Structure (Cross) Validation, Sawaya
12. General Remarks, Müller

Read More Show Less

Customer Reviews

Be the first to write a review
( 0 )
Rating Distribution

5 Star

(0)

4 Star

(0)

3 Star

(0)

2 Star

(0)

1 Star

(0)

Your Rating:

Your Name: Create a Pen Name or

Barnes & Noble.com Review Rules

Our reader reviews allow you to share your comments on titles you liked, or didn't, with others. By submitting an online review, you are representing to Barnes & Noble.com that all information contained in your review is original and accurate in all respects, and that the submission of such content by you and the posting of such content by Barnes & Noble.com does not and will not violate the rights of any third party. Please follow the rules below to help ensure that your review can be posted.

Reviews by Our Customers Under the Age of 13

We highly value and respect everyone's opinion concerning the titles we offer. However, we cannot allow persons under the age of 13 to have accounts at BN.com or to post customer reviews. Please see our Terms of Use for more details.

What to exclude from your review:

Please do not write about reviews, commentary, or information posted on the product page. If you see any errors in the information on the product page, please send us an email.

Reviews should not contain any of the following:

  • - HTML tags, profanity, obscenities, vulgarities, or comments that defame anyone
  • - Time-sensitive information such as tour dates, signings, lectures, etc.
  • - Single-word reviews. Other people will read your review to discover why you liked or didn't like the title. Be descriptive.
  • - Comments focusing on the author or that may ruin the ending for others
  • - Phone numbers, addresses, URLs
  • - Pricing and availability information or alternative ordering information
  • - Advertisements or commercial solicitation

Reminder:

  • - By submitting a review, you grant to Barnes & Noble.com and its sublicensees the royalty-free, perpetual, irrevocable right and license to use the review in accordance with the Barnes & Noble.com Terms of Use.
  • - Barnes & Noble.com reserves the right not to post any review -- particularly those that do not follow the terms and conditions of these Rules. Barnes & Noble.com also reserves the right to remove any review at any time without notice.
  • - See Terms of Use for other conditions and disclaimers.
Search for Products You'd Like to Recommend

Recommend other products that relate to your review. Just search for them below and share!

Create a Pen Name

Your Pen Name is your unique identity on BN.com. It will appear on the reviews you write and other website activities. Your Pen Name cannot be edited, changed or deleted once submitted.

 
Your Pen Name can be any combination of alphanumeric characters (plus - and _), and must be at least two characters long.

Continue Anonymously

    If you find inappropriate content, please report it to Barnes & Noble
    Why is this product inappropriate?
    Comments (optional)