Someone knowing fortan showed me that in many cases you can simply omit
the FORMAT keyword in f2mtz, provided the columns never use up the full
column width (i.e., in your case: there is no reflection with amplitude >
9999999.99).
Simply use SKIP, LABOUT and CTYPOUT to read in your data (and title, cell,
etc.).
Tim
--
Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
GPG Key ID = A46BEE1A
On Wed, 31 Oct 2007, Zheng Zhou wrote:
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 ? ? ?
? ? ? ? ? ?
