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<DIV><FONT face=Arial size=2> Hi everybody,</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>I used phenix for calculating anomalous Fourier
coefficients (script below) and I get the desired file containing columns FANOM
PHANOM. When I read this into Coot for displaying the imaginary map, I only get
noise, regardless of resolution cutoff etc. When I export the Fcalcs as CNS
format and use CNS for the map calculation, I get very high peaks (i.e.
excellent signal-to-noise ratio) on the anomalous scatterers. </FONT></DIV>
<DIV><FONT face=Arial size=2>Inspection of the phenix fcalc file reveals that
<FONT face="Times New Roman" size=3>FOFCWT_no_fill equals FANOM and
PHFOFCWT_no_fill is identical to PHANOM . Obviously I am doing something
stupidly wrong.<BR></FONT>Setting
xray_data.force_anomalous_flag_to_be_equal_to=true doesn't change anything, by
the way, and i am using the latest Phenix version. I vaguely remember that there
were an issue with anomlous data but can't find the thread.<BR></FONT></DIV>
<DIV><FONT face=Arial size=2>Thank you very much in advance for enlightening
me,</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Ulrich</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV>#<BR>source /usr/local/phenix-1.4-3/phenix_env<BR>phenix.refine
m226h1_rfree-unique.mtz m226h1_hkl2000_6_waters_001.pdb
<BR>main.number_of_macro_cycles=1
\<BR>refinement.input.xray_data.labels="F(+),SIGF(+),F(-),SIGF(-)"
\<BR>xray_data.high_resolution =3.5<BR>strategy=none export_final_f_model=cns
output.prefix=sfcalc --overwrite<BR>* Space group = 'P3121'
(number 152)<BR><BR><FONT face=Arial size=2>The
mapcoeff.mtz looks like </FONT><BR><BR> OVERALL FILE STATISTICS for
resolution range 0.000 - 0.319<BR>
=======================<BR><BR><BR> Col Sort
Min Max Num
% Mean Mean
Resolution <BR> Type Column<BR> num
order
Missing complete
abs. Low High
<BR> label<BR><BR> 1
ASC 0
49 0 100.00
23.7 23.7 88.43 1.77
H H<BR> 2 NONE
0 28 0
100.00 8.4 8.4
88.43 1.77 H K<BR> 3
NONE -69
69 0 100.00
0.6 26.2 88.43 1.77
H L<BR> 4 NONE 0.0
2220.8 0 100.00 235.55
235.55 88.43 <BR>1.77 F
2FOFCWT<BR> 5 NONE -180.0
180.0 0 100.00
2.65 89.99 88.43 <BR>1.77
P PH2FOFCWT<BR> 6 NONE 0.0
956.4 0 100.00
72.48 72.48 88.43 <BR>1.77
F FOFCWT<BR> 7 NONE -180.0
180.0 0 100.00
2.16 89.97 88.43 <BR>1.77
P PHFOFCWT<BR> 8 NONE 0.0
2202.8 117 99.84 234.51
234.51 37.16 <BR>1.77 F
2FOFCWT_no_fill<BR> 9 NONE -180.0
180.0 117 99.84
2.78 89.99 37.16 <BR>1.77
P PH2FOFCWT_no_fill<BR> 10 NONE
0.0 961.2 117 99.84
72.39 72.39 37.16 <BR>1.77
F FOFCWT_no_fill<BR> 11 NONE -180.0
180.0 117 99.84
2.19 89.95 37.16 <BR>1.77
P PHFOFCWT_no_fill<BR> 12 NONE
0.0 961.2 117 99.84
72.39 72.39 37.16 <BR>1.77
F ANOM<BR> 13 NONE -180.0 180.0
117 99.84 2.19 89.95
37.16 <BR>1.77 P PHANOM<BR><BR><BR>
No. of reflections used in FILE STATISTICS
72570<BR><BR> 1 1
3 88.81
-133.90 400.50 -133.90
139.90
-134.31<BR>
502.82 -134.31 502.82
-134.31<BR> 1 1
4 719.55
109.38 336.98 109.38
703.51
104.61<BR>
304.13 104.61 304.13
104.61<BR> 1 1
5 987.30
124.20 664.11 124.20
985.68
119.49<BR>
659.96 119.49 659.96
119.49<BR> 1 1
6 871.35
35.76 152.79 35.76
894.80
36.84<BR>
198.58 36.84
198.58 36.84<BR> 1
1 7 425.64
38.73 189.77 38.73
419.88
34.24<BR>
177.78 34.24
177.78 34.24<BR> 1
1 8 406.00
-154.97 53.51
25.03 416.82
-153.85<BR>
32.47 26.15
32.47 26.15<BR> 1
1 9 73.73
139.84 441.04 139.84
92.83
139.16<BR>
479.45 139.16 479.45
139.16<BR></DIV></BODY></HTML>