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to the original poster: please do not attache several MB files... Tommi On Oct 27, 2009, at 11:24 AM, Eleanor Dodson wrote: > Well - doing an mtzdump on testXXX.mtz shows most of the DANO are > missing.. > and also most of the F_gp5-gp27(+)_nat so the problem is farther > back.. > > > OVERALL FILE STATISTICS for resolution range 0.000 - 0.119 > ======================= > > > Col Sort Min Max Num % Mean Mean > Resolution Type Column > num order Missing complete abs. Low > High label > > 1 ASC 0 41 0 100.00 19.7 19.7 127.21 > 2.89 H H > 2 NONE 0 24 0 100.00 6.9 6.9 127.21 > 2.89 H K > 3 NONE -131 131 0 100.00 1.5 49.7 127.21 > 2.89 H L > 4 NONE 0.0 19.0 5 99.98 9.48 9.48 64.49 > 2.89 I FreeR_flag > ..... > 16 NONE 8.5 4494.8 29499 8.34 895.29 895.29 74.82 > 2.89 G F_gp5-gp27(+)_nat > 17 NONE 6.0 162.8 29499 8.34 37.83 37.83 74.82 > 2.89 L SIGF_gp5-gp27(+)_nat > 18 NONE 8.5 4681.4 353 98.90 812.18 812.18 74.82 > 2.89 G F_gp5-gp27(-)_nat > 19 NONE 5.8 162.8 353 98.90 25.89 25.89 74.82 > 2.89 L SIGF_gp5-gp27(-)_nat > 20 BOTH 0.0 0.0 29499 8.34 0.00 0.00 74.82 > 2.89 D DANO_gp5-gp27_nat > 21 BOTH 0.0 0.0 29499 8.34 0.00 0.00 74.82 > 2.89 Q SIGDANO_gp5-gp27_nat > > > > The cad log file looks OK so you need to go back to the scala step > and see how this happened.Maybe you didnt measure enough equivalent > observations to get a DANO set? > > Eleanor > > > Sergii Buth wrote: >> Hello everybody! >> >> I am faced with a problem of calculating an anomalous map from a Se- >> Met >> dataset, and >> I cannot interpret the error message. >> >> So, detailed problem description: >> >> I was given a Se-Met dataset of my protein. I scaled it in Scala >> and made .mtz >> file, but I do not phases. >> And I cannot do a MR, but I have a coordinate file. This is my >> situation >> >> So, what I did. >> I made a copy of .mtz and did a refinement in refmac - to generate >> phases. >> During that I lost all anomalous data. >> After I did CAD procedure - I took from original .mtz anomalous >> data (F(+), >> F(-), DANO, IMEAN, I(+), I(-), with sigmas) and from refined mtz - >> H K L >> FreeR_flag, F, SIGF, FC, PHIC, FC_ALL, PHIC_ALL, FWT, PHWT, DELFWT, >> PHDELWT, >> FOM. >> And then I did anomalous FFT >> in the fields I put: >> PHI - PHIC >> Weight - FOM >> DANO - DANO >> Sigma - SIGDANO >> >> I tried with and without excluding of R-free, but result was the >> same - >> "FAILED"... And error message was >> "FFTBIG: No reflexions pass acceptance criteria! Check RESOLUTION, >> EXCLUDE, missing data." >> And I cannot find how to fix this. >> >> It have also one more warning message - * Missing value set to NaN >> in input >> mtz file >> but as I read it is not a problem - mtz is still readable. >> >> I would be glad for any help or advice. >> Thanks. >> >> Sergii >> >> P.S. Please, find attached mtz and logs. >> > Tommi Kajander, Ph.D. Structural Biology and Biophysics Institute of Biotechnology University of Helsinki Viikinkaari 1 (P.O. Box 65) 00014 Helsinki Finland p. +358-9-19158903 [log in to unmask]