The deposited structure 2HR0 shows all the signs of having been refined,
deliberately or accidentally, against 'calculated' data. The model used
to 'calculate' the data had (almost) constant B-values in a rather empty
cell containing no solvent. For example, it could have been a (partial?)
molecular replacement solution obtained using real data. It seems to me
that it is perfectly possible that two reflection files (or two columns
in an mtz file) were carelessly exchanged by a crystallographically
inexperienced researcher. This even explains the low CA RMSD to the 2A73
structure, if that had been used as a search fragment; even the
suspiciously poor Phaser Z scores can be explained (maybe it was only a
partially correct MR solution against the real data). So although my
first reaction was that there was overwhelming evidence of fraud, on
reflection a relatively benign explanation is still possible.
The situation could be clarified fairly quickly if the frames or a crystal
or even the original HKL2000 .sca file could be found. What I really don't
understand is how the Editors of the revered journal Nature allowed a
'reply' to be printed which made no reference to the request for the
essential experimental evidence, i.e. the raw diffraction data, to be
produced. Protein crystallography is an experimental science just like any
other, even if the results it produces usually stand the test of time
better.
George
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-3021 or -3068
Fax. +49-551-39-2582
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