If it were me, I would go back to the data processing and look at the
images around 4.5A - are those spots lying on a suspect bit of the
detector? Are there lots of outliers? something weird in the reject list?
Physics would argue against a failing signal just at the point the
intensities are increasing..
Eleanor
Jim Naismith wrote:
*** For details on how to be removed from this list visit the ***
*** CCP4 home page http://www.ccp4.ac.uk ***
Should have said
Cell 96 216 221 p212121, data collected as 0.2 oscs
Using scala
With following commands
cycles 50
intensities partials
run 1 batch 1 all
resolution 2.9
scale rotation spacing 5 bfactor on secondary 6
tie surface 0.001
intensities partials
anomalous on
output polish
bins 50
-----Original Message-----
From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] On Behalf Of Jim
Naismith
Sent: Thursday, November 17, 2005 8:35 PM
To: [email protected]
Subject: [ccp4bb]: Anom data, dip in cc_anom
*** For details on how to be removed from this list visit the ***
*** CCP4 home page http://www.ccp4.ac.uk ***
We are seeing something odd at the ESRF.
We are using the 3 x 3 CCD on I29
This is a tough project, we have to find 80 se. This is the peak below.
So far no solution from shelxd
Although the R-mrge is OK, we see this dip in CC_anom, for a particular resol
range. Is this the xtal or the detector? Does anyone have any suggestions?
Data shown below
N 1/resol^2 dmax CC_anom N_anom CC_cen N_cen RCR_anom N_anom RCR_cen
N_cen CC_Imean N_Imean $$
$$
1 0.0062 12.75 0.591 303 0.239 59 3.343 302 1.251
59 0.990 362
2 0.0123 9.01 0.770 679 0.053 74 2.827 678 1.047
74 0.998 753
3 0.0185 7.36 0.708 849 0.223 63 2.419 849 1.235
63 0.998 912
4 0.0246 6.37 0.592 854 -0.631 34 2.041 852 0.498
34 0.994 888
5 0.0308 5.70 0.532 1047 -0.119 59 1.773 1042 0.865
59 0.992 1106
6 0.0369 5.20 0.437 1137 0.188 66 1.640 1131 1.202
66 0.992 1203
7 0.0431 4.82 0.356 1181 0.115 58 1.467 1170 0.961
57 0.993 1239
8 0.0492 4.51 0.160 1265 0.156 59 1.268 1256 1.173
59 0.992 1324
9 0.0554 4.25 0.178 1334 -0.249 55 1.240 1324 0.776
55 0.995 1389
10 0.0616 4.03 0.316 1393 0.201 54 1.452 1377 1.253
52 0.995 1447
11 0.0677 3.84 0.195 1455 0.066 57 1.306 1454 1.066
57 0.991 1512
12 0.0739 3.68 0.267 1506 0.343 49 1.338 1493 1.431
49 0.994 1555
13 0.0800 3.53 0.234 1561 0.000 51 1.276 1559 1.001
51 0.992 1612
14 0.0862 3.41 0.278 1578 -0.502 46 1.321 1571 0.882
45 0.988 1624
15 0.0923 3.29 0.242 1616 -0.043 44 1.239 1607 0.975
44 0.984 1660
16 0.0985 3.19 0.132 1636 0.078 43 1.132 1625 1.065
42 0.980 1679
17 0.1046 3.09 0.134 1671 -0.093 44 1.128 1662 0.849
42 0.970 1715
18 0.1108 3.00 0.072 1674 0.106 44 1.067 1663 1.126
43 0.963 1718
19 0.1170 2.92 0.040 1714 0.159 40 1.046 1710 1.159
40 0.943 1754
20 0.1231 2.85 -0.001 1698 -0.105 37 0.998 1688 0.930
37 0.928 1735
$$
Table of R-mrge
N 1/d^2 Dmin(A) Rmrg Rfull Rcum Ranom Nanom Av_I SIGMA I/sigma sd
Mn(I/sd) Nmeas Nref Ncent FRCBIAS Nbias
$$
1 0.0062 12.75 0.051 0.000 0.051 0.118 499 739 176.2 4.2
30 35.3 2446 595 174 -0.069 935
2 0.0123 9.01 0.034 0.000 0.039 0.061 1044 877 50.4 17.4
35 43.5 4793 1048 184 -0.047 1932
3 0.0185 7.36 0.040 0.000 0.040 0.061 1336 646 41.5 15.6
29 38.2 6009 1319 178 -0.049 2469
4 0.0246 6.37 0.058 0.000 0.043 0.078 1563 333 30.4 11.0
22 26.7 6191 1532 142 -0.054 2642
5 0.0308 5.70 0.070 0.000 0.047 0.083 1817 310 33.9 9.1
25 23.7 7583 1766 169 -0.026 3177
6 0.0369 5.20 0.073 0.000 0.052 0.081 2003 354 40.8 8.7
29 22.2 8500 1948 177 -0.022 3555
7 0.0431 4.82 0.067 0.000 0.055 0.066 2179 525 57.1 9.2
38 23.8 9069 2077 161 -0.022 3805
8 0.0492 4.51 0.065 0.000 0.057 0.058 2387 600 67.3 8.9
43 23.9 9788 2210 164 -0.028 4197
9 0.0554 4.25 0.064 0.000 0.058 0.057 2595 588 59.2 9.9
45 23.0 10417 2347 161 -0.037 4545
10 0.0616 4.03 0.062 0.000 0.059 0.056 2754 564 54.3 10.4
46 21.7 10941 2446 164 -0.043 4774
11 0.0677 3.84 0.067 0.000 0.060 0.074 2901 469 52.2 9.0
44 19.4 11414 2531 166 -0.039 5060
12 0.0739 3.68 0.073 0.000 0.061 0.061 3080 401 42.8 9.4
44 17.3 11913 2637 159 -0.048 5291
13 0.0800 3.53 0.086 0.000 0.063 0.071 3241 337 40.7 8.3
44 14.9 12373 2721 161 -0.049 5657
14 0.0862 3.41 0.100 0.000 0.065 0.074 3373 289 41.7 6.9
44 13.3 12759 2812 161 -0.057 5754
15 0.0923 3.29 0.117 0.000 0.068 0.084 3524 235 38.4 6.1
44 11.7 13141 2885 152 -0.050 6085
16 0.0985 3.19 0.139 0.000 0.071 0.092 3637 195 38.1 5.1
44 9.9 13476 2971 158 -0.065 6268
17 0.1046 3.09 0.170 0.000 0.074 0.114 3815 152 36.3 4.2
44 7.9 13994 3099 157 -0.054 6580
18 0.1108 3.00 0.193 0.000 0.077 0.132 3920 133 36.5 3.6
45 6.8 14202 3161 153 -0.064 6636
19 0.1170 2.92 0.238 0.000 0.081 0.152 4085 104 34.6 3.0
45 5.6 14678 3277 156 -0.055 7022
20 0.1231 2.85 0.280 0.000 0.085 0.186 4182 88 34.2 2.6
46 4.7 14828 3337 150 -0.068 7100
$$
"><b>For inline graphs use a Java browser</b></applet>
Overall: 0.085 0.000 0.085 0.077 53935 339. 47.8 7.1 41.
15.9 208515 46719 3247 -0.044 93484
Best
Jim
begin:vcard
fn:Eleanor Dodson
n:Dodson;Eleanor
email;internet:[EMAIL PROTECTED]
tel;work:+44 (0) 1904 328259
tel;fax:+44 (0) 1904 328266
tel;home:+44 (0) 1904 424449
version:2.1
end:vcard
