Re: [ccp4bb] MTZ to Shel-X?

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

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Subject: Re: protease cleavage sites
From: price {- at -} UCHICAGO {- dot -} EDU price {- at -} UCHICAGO {- dot -} EDU
Date: 2007-03-05

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From: Lucas Bleicher lbleicher {- at -} YAHOO {- dot -} COM
Date: 2007-03-05

Subject: Re: MTZ to Shel-X?
From: "George M {- dot -} Sheldrick" gsheldr {- at -} SHELX {- dot -} UNI-AC {- dot -} GWDG {- dot -} DE
Date: 2007-03-05

Martyn Winn wrote:
>Yes, there is:
>
>C input FP(+)
> IF(LOOKUP(23).GT.0 .AND. IFSQ.NE.0)
> + SCCHK = 99999.00/(RANGES(2,LOOKUP(23))* RANGES(2,LOOKUP(23)))
>C
> IF (SCAL.GE.SCCHK .AND.IFSQ.NE.0) SCAL = SCCHK
> IF(IFSQ.NE.0) WRITE(6,'(/,a,/,a,F8.4,/)')
> + ' *** You are inputting Fs and requesting Is to be output.',
> + ' *** The Fs will be squared and scaled by:',SCAL
>
>which works for me. That has been there for years.
>The caveat is that it is only applied for the FSQUARED option.
>I believe Ian and George want it for the I, SIGI route too.
>
Precisely! Now this needs to be applied to output I and sigI directly
without going via F and sigF
I and sigI output in this way (plus the free R flag) should be the
default for the 'SHELX' keyword,
it has after all been the standard SHELX format since 1993 (and without
the free R flag, since 1969).
>I've taken out the header and FREE text. This will apply to all SHELX
>output from mtz2various, whether for SHELXD, SHELXL, 3rd party apps. If
>anyone uses this info they'd better let me know asap.
>
Good. With the junk removed all SHELX programs (and all 3rd party
programs that
are SHELX-compatible) should work fine. Maybe CCP4i can make sure that
the intensities
don't get lost from the mtz file somewhere on the way.

George

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Re: protease cleavage sites
From: price {- at -} UCHICAGO {- dot -} EDU price {- at -} UCHICAGO {- dot -} EDU
Date: 2007-03-05

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Subject: Ordered His-tags
From: Lucas Bleicher lbleicher {- at -} YAHOO {- dot -} COM
Date: 2007-03-05