Using the Kappaccd

1
Using the Kappaccd

• Software and Hardward

2
Submitting a Sample

• Complete form at http//www.chem.purdue.edu/xray/
• Be sure to complete correctly
• When submitted the form is e-mailed to computer
  csd and a program runs which sets up the files
• When read to start that sample
• 1. cstruc NAME 2. strucstart

3
Before Running

• The sample must be centered in the beam
• This is done by taking mastership at the server
  pc and using crystal mounting positions
• It is also advisable to take 1 or more scans to
  determine crystal quality.
• Check to make sure x-rays and low temp device are
  on

4
Basic Approach

• Could use the American Method (Michael
  Rossman)shot first and ask questions later!
• Can speed things up by taking some frames,
  indexing and calculating a data collection
  strategy
• The Nonius program package collect handles
  these analyses

5
What data do we need to index

• Need x and y in space the value for the angle
  phi.
• On the diffractometer phi is known exactly but
  need to determine x and y by centering scans
• On the ccd x and y are known exactly but phi is
  not

6
Angles
7
Indexing

• DENZO use 10 frames 1 degree in phi with kappa0
  (these are really omega scans but at kappa0 phi
  and omega are aligned). Denzo by iteration
  determines phi.
• EVALCCDcollect phi/chi scans, calculate phi from
  chi and use Dirax

8
INDEXING

• You can run either DENZO indexing of PHI/CHI from
  collect window.
• You can run the entire experiment from supergui
• You must set up for either EVAL or DENZO before
  running supergui
• Local programs denzouse and evaluse

9
Our Crystal
C13 H11 N3 O2 S