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[ccp4bb]: about heavy atom site
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Dear Mr:
I am a new member of ccp4bb, there are a lot of questions which bother me for days.
I need help from you. I am looking forward for your reply.
I am now determinating a structure with MIR method. One of derivatives I have is soaked by
K2PtI6, I have searched for Pt atom sites by a program of CCP4 Suite , which is RSPS.
What followed is my results:
POSNN FRACTIONAL COORDINATES ANGSTROM COORDINATES SCORE SITE
----- ------------------------ ------------------------ --------- ----
1 0.7539 0.3516 0.0918 40.21 18.75 18.34 4.33 1
2 0.2461 0.6484 0.0918 13.13 34.59 18.34 4.33 1
3 0.2539 0.8516 0.0918 13.54 45.42 18.34 4.33 1
4 0.7461 0.1484 0.0918 39.79 7.92 18.34 4.33 1
5 0.7500 0.8516 0.0918 40.00 45.42 18.34 3.26 2
6 0.7500 0.6484 0.0918 40.00 34.59 18.34 3.26 2
7 0.2500 0.3516 0.0918 13.33 18.75 18.34 3.26 2
8 0.2500 0.1484 0.0918 13.33 7.92 18.34 3.26 2
9 0.3516 0.7539 0.0918 18.75 40.21 18.34 3.09 3
10 0.1484 0.7461 0.0918 7.92 39.79 18.34 3.09 3
11 0.8516 0.2539 0.0918 45.42 13.54 18.34 3.09 3
12 0.6484 0.2461 0.0918 34.59 13.13 18.34 3.09 3
13 0.3516 0.7500 0.0098 18.75 40.00 1.95 2.44 4
14 0.8516 0.2500 0.0098 45.42 13.33 1.95 2.44 4
15 0.6484 0.2500 0.0098 34.59 13.33 1.95 2.44 4
16 0.1484 0.7500 0.0098 7.92 40.00 1.95 2.44 4
17 0.4258 0.0859 0.0996 22.71 4.58 19.90 2.42 5
18 0.9258 0.5859 0.0996 49.38 31.25 19.90 2.42 5
19 0.0742 0.4141 0.0996 3.96 22.08 19.90 2.42 5
20 0.5742 0.9141 0.0996 30.63 48.75 19.90 2.42 5
21 0.7500 0.3516 0.1074 40.00 18.75 21.46 2.29 6
22 0.7500 0.1484 0.1074 40.00 7.92 21.46 2.29 6
23 0.2500 0.6484 0.1074 13.33 34.59 21.46 2.29 6
24 0.2500 0.8516 0.1074 13.33 45.42 21.46 2.29 6
25 0.8477 0.7500 0.0820 45.21 40.00 16.39 2.27 7
26 0.3477 0.2500 0.0820 18.54 13.33 16.39 2.27 7
27 0.1523 0.2500 0.0820 8.13 13.33 16.39 2.27 7
28 0.6523 0.7500 0.0820 34.79 40.00 16.39 2.27 7
29 0.1367 0.2500 0.1250 7.29 13.33 24.98 2.16 8
30 0.6367 0.7500 0.1250 33.96 40.00 24.98 2.16 8
31 0.8633 0.7500 0.1250 46.04 40.00 24.98 2.16 8
32 0.3633 0.2500 0.1250 19.38 13.33 24.98 2.16 8
I think SITE 1 of above maybe the correct site. But now I am bothered by hand problems,
or enantiomorph problems, by the way, are they same? The spacegroup is P43212 (96) or
P41212 (92).
I checked up the four POSNN of SITE 1, and found they are:
1 x y z
2 1-x 1-y z
3 x-0.5 y+0.5 z
4 1.5-x 0.5-y z
I also found there were other coordinates which were good fit with difference patterson map.
for example:
x -y z
-x y z
x y -z
-x -y -z etc.
So I don't know which one solution is correct on earth. How to determine? And how to use
anomolous data to determine hand problem?
Thank you very much
Feng Dan