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Re: [ccp4bb]: scalepack and unit cell questions



Dear Chris,

You could use the hkl matrix command (no changes : hkl matrix 1 0 0  0 1 0  0 0 1)
in scalepack to transform Your unit cell to any setting you like.
I would strongly recommend not to use non-standard settings.
It'll cause problems sooner or later.
If You are a starter the hkl manual is prob. not the right lecture.

These are good books but there are more.

Jan Drenth, Principles of X-ray Crystallography, Springer Verlag.

C. Giacovazzo, ..... Fundamentals of Crystallography, International union of crystallography, Oxford University press...

Int. Tables for X-ray Crystallography.

Yours
(:hristopher
 
 
 
 

cveldkam@post.its.mcw.edu wrote:

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Hi,
I am rotation student and am very new to this so forgive my ignorence. I am
having trouble with scalepack changing my unit cell dimentions and angles. I
processed my data in denzo using p2 space group and get 88.19 212.21 125.94
90.00  91.21  90.00 as the unit cell in the .x files. I believe my lattice
is primitive monoclinic and space group is p2 or p21 (not primitive
orthorhombic and p222 or higher) because of the symmetry I see when using
hklview. Every time I try to process my denzo output in scalepack using the
p2 spacegroup my unit cell is changed to 212.21 125.94 88.19 90.00 90.00
90.00 in the header of the .sca file. Does anyone have an idea what is
causing this and/or how it can be avoided? I would like to retain the unit
cell values from denzo when I start doing molecular replacement.

I have ask the people in lab and looked in the HKL Manual but have not
gotten an answer. I have also tried defining the unit cell by adding a line
<unit cell 88.19 212.21 125.94  90.00  91.21  90.00> to scale.in (my input
file for scalepack), but this results in my completeness dropping
dramatically at all resolutions.

Any help would be appreciated.
Thanks,
Chris

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Dr. Christopher Lehmann
 
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