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Re: [ccp4bb] converting structure factor files to mtz files |
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CCP4bb navigationCCP4bb <-- 2007 <-- November 2007 <-- 01 November 2007Subject: 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 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 <-- 2007 <-- November 2007 <-- 01 November 2007 |
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