FREE_R set

Hongmin Li hmli at INDIGO19.CARB.NIST.GOV
Fri Nov 13 15:06:16 EST 1998

Really so many experts here.

Many thanks for all of the people who replied my question. Especially Paul
Adams, Brent Segelke, Phil Jeffrey, Clemens Vonrhein, David H.T. Harrison,
Rasmus Storjohann, Bernhard Rupp, Eleanor Dodson, Arjan Snijder, Hazes B.,
Pietro Rovers, Michael Nilges, M.D. Winn,....

The reason why I asked the question is because when I used the X-plor generated
free set to do refinement, the Rfree and Rwork were not the same in the very
beginning (Rfree about 2% higher than Rwork). I thought it should not be
because the model was never refined against this data (molecular replacement
results). I was thinking they (Rfree and Rwork) should be about equal to each
other in the beginning. Am I right? Then I tried to generate a new "free set',
however, you knew, I was failed. Now, thanks all your guys, the problem has
been solved.

p.s. I an new to CNS, is there a way to convert CCP4 mtz formated diffraction
data to CNS format. Is it just use mtz2various to convert mtz to x-plor format
and then put a header something like:

 NREFlection=     44344
 ANOMalous=FALSe { equiv. to HERMitian=TRUE}
 DECLare NAME=FOBS                   DOMAin=RECIprocal   TYPE=REAL END
 DECLare NAME=SIGMA                  DOMAin=RECIprocal   TYPE=REAL END
 DECLare NAME=TEST                   DOMAin=RECIprocal   TYPE=INTE END

to the file?

Thanks again.


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