[phenixbb] sca file & anomalous difference map: understanding the story from the scratch,
Haytham Wahba
haytham_wahba at yahoo.com
Mon Jun 13 05:28:35 PDT 2011
i am new user
first Q??
with HKL2000 (with scale anomalous option: ON)
the output.sca file is like that (for example):
1
-985
38.064 89.066 51.543 90.000 100.446 90.000 p21
0 0 2 3433.6 77.1
0 0 3 735.6 14.0
0 0 11 1564.7 25.4
0 0 12 5643.2 88.3
0 0 13 541.5 9.7
0 0 14 1701.0 27.4
0 1 1 2060.5 47.0
0 1 2 4115.3 75.3 4257.1 97.5
0 1 3 8782.0 280.6 7728.9 173.9
0 1 5 1760.8 28.4 1778.5 33.5
0 1 6 6650.2 122.2 6843.2 126.0
0 1 7 1935.8 36.6 1794.2 29.1
is that one is merged or unmerged?????
if i compare with the output.sca with scale anomalous option (off):
0 0 2 3444.4 77.3
0 0 3 734.9 14.0
0 0 4 1705.0 27.5
0 0 5 2693.8 49.4
0 0 6 8383.1 153.9
-------------------------------------------------------
second Q?
using output.sca (with scale anomalous option on) for molecular Replacment generate MR.mtz
which shows F,SIGF in data labels under phenix.refine
the generated (refine_data.mtz) shows:
I-obs(+),SIGI-obs(+),I-obs(-),SIGI-obs(-)
what is going on in first and second run?
-----------------------------------------------------------------
third Q?
i want to generate anomalous difference map using phenix.map
but when i use output.sca (with scale anomalous option: ON) as reflections file
the data label show ((i-obs,sigma))
how to convert this SCA file (if it is merged) to unmerged sca file to creat anomalous difference map for protein contains Br, Sn and Sulpher??
i want to see peaks for these 3 elements to confirm their presence.
N.B: the wavelenght was 1.00900
N.B: resolution 1.78 A
N.B: i use GUI phenix
i am sorry for that long e-mail.
thank you in advance
haytham wahba
biochemi
UdeM
Canada
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://phenix-online.org/pipermail/phenixbb/attachments/20110613/7fd01193/attachment.htm>
More information about the phenixbb
mailing list