Hi everybody,
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.
Inspection of the phenix fcalc file reveals that
FOFCWT_no_fill equals FANOM and
PHFOFCWT_no_fill is identical to PHANOM . Obviously I am doing something
stupidly wrong.
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.
Thank you very much in advance for enlightening
me,
Ulrich
#
source /usr/local/phenix-1.4-3/phenix_env
phenix.refine
m226h1_rfree-unique.mtz m226h1_hkl2000_6_waters_001.pdb
main.number_of_macro_cycles=1
\
refinement.input.xray_data.labels="F(+),SIGF(+),F(-),SIGF(-)"
\
xray_data.high_resolution =3.5
strategy=none export_final_f_model=cns
output.prefix=sfcalc --overwrite
* Space group = 'P3121'
(number 152)
The
mapcoeff.mtz looks like
OVERALL FILE STATISTICS for
resolution range 0.000 - 0.319
=======================
Col Sort
Min Max Num
% Mean Mean
Resolution
Type Column
num
order
Missing complete
abs. Low High
label
1
ASC 0
49 0 100.00
23.7 23.7 88.43 1.77
H H
2 NONE
0 28 0
100.00 8.4 8.4
88.43 1.77 H K
3
NONE -69
69 0 100.00
0.6 26.2 88.43 1.77
H L
4 NONE 0.0
2220.8 0 100.00 235.55
235.55 88.43
1.77 F
2FOFCWT
5 NONE -180.0
180.0 0 100.00
2.65 89.99 88.43
1.77
P PH2FOFCWT
6 NONE 0.0
956.4 0 100.00
72.48 72.48 88.43
1.77
F FOFCWT
7 NONE -180.0
180.0 0 100.00
2.16 89.97 88.43
1.77
P PHFOFCWT
8 NONE 0.0
2202.8 117 99.84 234.51
234.51 37.16
1.77 F
2FOFCWT_no_fill
9 NONE -180.0
180.0 117 99.84
2.78 89.99 37.16
1.77
P PH2FOFCWT_no_fill
10 NONE
0.0 961.2 117 99.84
72.39 72.39 37.16
1.77
F FOFCWT_no_fill
11 NONE -180.0
180.0 117 99.84
2.19 89.95 37.16
1.77
P PHFOFCWT_no_fill
12 NONE
0.0 961.2 117 99.84
72.39 72.39 37.16
1.77
F ANOM
13 NONE -180.0 180.0
117 99.84 2.19 89.95
37.16
1.77 P PHANOM
No. of reflections used in FILE STATISTICS
72570
1 1
3 88.81
-133.90 400.50 -133.90
139.90
-134.31
502.82 -134.31 502.82
-134.31
1 1
4 719.55
109.38 336.98 109.38
703.51
104.61
304.13 104.61 304.13
104.61
1 1
5 987.30
124.20 664.11 124.20
985.68
119.49
659.96 119.49 659.96
119.49
1 1
6 871.35
35.76 152.79 35.76
894.80
36.84
198.58 36.84
198.58 36.84
1
1 7 425.64
38.73 189.77 38.73
419.88
34.24
177.78 34.24
177.78 34.24
1
1 8 406.00
-154.97 53.51
25.03 416.82
-153.85
32.47 26.15
32.47 26.15
1
1 9 73.73
139.84 441.04 139.84
92.83
139.16
479.45 139.16 479.45
139.16