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
