Hi,
Could anyone give a quick hint for the Fortran format for the following
structure factor mmCIF file? or Is there any easy program or better way to
convert it? I think I need to skip first 3 columns.
Thanks in advance.
Joe
loop_
_refln.crystal_id
_refln.wavelength_id
_refln.scale_group_code
_refln.index_h
_refln.index_k
_refln.index_l
_refln.F_meas_au
_refln.F_meas_sigma_au
_refln.status
1 1 1 2 0 0 617.50 5.41 o
1 1 1 4 0 0 773.50 6.92 o
1 1 1 6 0 0 62.30 3.19 o
I am trying to view the electron density of a published structure. I
downloaded the file from pdb and used cif2mtz in ccp4. I think the following
output mtz is wrong.
* Column Labels :
H K L FREE FP SIGFP F(+) SIGF(+) F(-) SIGF(-) DP SIGDP I(+) SIGI(+) I(-)
SIGI(-)
* Column Types :
H H H I F Q G L G L D Q K M K M
* Associated datasets :
0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1
* Cell Dimensions : (obsolete - refer to dataset cell dimensions above)
88.0800 86.3600 80.7700 90.0000 95.7100 90.0000
* Resolution Range :
0.00045 0.29217 ( 47.298 - 1.850 A )
* Sort Order :
1 2 3 0 0
* Space group = 'C 1 2 1' (number 5)
OVERALL FILE STATISTICS for resolution range 0.000 - 0.292
=======================
Col Sort Min Max Num % Mean Mean Resolution Type
Column
num order Missing complete abs. Low High
label
1 ASC -47 47 0 100.00 -1.4 17.9 47.28 1.85 H
H
2 NONE 0 46 0 100.00 17.2 17.2 47.28 1.85 H
K
3 NONE 0 43 0 100.00 16.4 16.4 47.28 1.85 H
L
4 NONE 0.0 19.0 0 100.00 9.52 9.52 47.28 1.85 I
FREE
5 NONE 0.0 1566.0 50 99.90 162.85 162.85 47.28 1.85 F
FP
6 NONE 0.0 82.1 50 99.90 9.49 9.49 47.28 1.85 Q
SIGFP
7 BOTH ? ? 51373 0.00 ? ? -999.00 0.00 G
F(+)
8 BOTH ? ? 51373 0.00 ? ? -999.00 0.00 L
SIGF(+)
9 BOTH ? ? 51373 0.00 ? ? -999.00 0.00 G
F(-)
10 BOTH ? ? 51373 0.00 ? ? -999.00 0.00 L
SIGF(-)
11 BOTH ? ? 51373 0.00 ? ? -999.00 0.00 D
DP
12 BOTH ? ? 51373 0.00 ? ? -999.00 0.00 Q
SIGDP
13 BOTH ? ? 51373 0.00 ? ? -999.00 0.00 K
I(+)
14 BOTH ? ? 51373 0.00 ? ? -999.00 0.00 M
SIGI(+)
15 BOTH ? ? 51373 0.00 ? ? -999.00 0.00 K
I(-)
16 BOTH ? ? 51373 0.00 ? ? -999.00 0.00 M
SIGI(-)
No. of reflections used in FILE STATISTICS 51373
LIST OF REFLECTIONS
===================
-47 1 1 0.00 0.00 0.00 ? ? ?
? ? ? ? ? ?
?
-47 1 2 0.00 0.00 0.00 ? ? ?
? ? ? ? ? ?
?
-47 1 3 17.00 0.00 0.00 ? ? ?
? ? ? ? ? ?
