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Re: [ccp4bb] converting structure factor files to mtz files |
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CCP4bb navigationCCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999Subject: Re: converting structure factor files to mtz files From: Tim Gruene tg {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE Date: 2007-11-01 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 ? ? ? > ? ? ? ? ? ? > CCP4bb navigationCCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999 |
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