Re: [ccp4bb] mtz format problem from iMosflm

2015-05-30 Thread Eleanor Dodson
an mtz file wont have *** - it is a binary file. mtxdump produces a formatted ascii image of the file,so that could result in **. That happens when a number you are trying to write is too large for the allocated format.. Indeed mtz2sca and mtz2various produce an identical sca file give or

Re: [ccp4bb] on secondary structure restraint

2015-05-30 Thread Pavel Afonine
Hi, a few things to keep in mind: Secondary structure (SS) restraints in refinement programs (at least in Phenix) depend on correct SS annotation that the program either takes from the user input or attempts to do automatically. Quality of automated SS annotation strongly depends on geometrical

Re: [ccp4bb] mtz format problem from iMosflm

2015-05-30 Thread Phil
I thought Aimless automatically scaled things to avoid this Sent from my iPad On 30 May 2015, at 16:47, Tim Gruene t...@shelx.uni-ac.gwdg.de wrote: Dear Eleanor, dear Tom, I wrote mtz2sca specifically for the transit from mosflm to shelx. It automatically scales the data to avoid

Re: [ccp4bb] mtz format problem from iMosflm

2015-05-30 Thread Andrew Leslie
Dear Tom, I believe that I once had a similar problem and if I remember correctly (and I'm not certain about this) it was caused by having an extremely large negative intensity (rather than +ve), which could be why the scaling steps did not work because they might only look at +ve values, not

[ccp4bb] mtz format problem from iMosflm

2015-05-30 Thread Tom Wong
Dear everyone: Recently I met a mtz format problem: after I processed a data by iMosflm and scaled by AIMLESS. The mtz file could not be processed for further phasing by shelx, it said: ** Input file /home/tom/ccp4test_6_1_sca.tmp.sca corrupted at line   7 **     0   0   6 38460.7 

Re: [ccp4bb] mtz format problem from iMosflm

2015-05-30 Thread Harry Powell
Hi You clearly have a very strong (0 0 6) reflection (I ~ |F^2| =1,000,000) - it’s overflowing the fixed-width format field in the output of both Aimless and mtz2various. The first thing I would do is to look at the image(s) that the reflection occurs on - is it actually a reflection from

Re: [ccp4bb] mtz format problem from iMosflm

2015-05-30 Thread Eleanor Dodson
As Harry says, this is a format problem. the sea file only allows intensities = 99.99 . I thought mtz2various was meant to scale intensities automatically to avoid this, but obviously that hasn't worked. You can check from viewing the mtz what the largest intensity is, then give a SCALE

Re: [ccp4bb] modified amino acid

2015-05-30 Thread Tim Gruene
Hello, did you check what the log file of refmac says? It may give a clue about what is going on. Regards, Tim On 05/29/2015 11:26 PM, Bio Physics wrote: Hi all, I have a modified amino acid (covalent complex), during refmac5 refinement it isolated from next residues. Phenix does well

Re: [ccp4bb] mtz format problem from iMosflm

2015-05-30 Thread Tim Gruene
Dear Eleanor, dear Tom, I wrote mtz2sca specifically for the transit from mosflm to shelx. It automatically scales the data to avoid overflows. I don't remember what it will do when the asterisks are part of the input mtz-file, but you should just give it a try. If it does not work, please let me