I have been working in a pseudo-merohedrally twinned for some time, and I have finally refined the structure to a good model. By the time I was still struggling with it, I have noticed that there was a discrepancy between the reflection count in the mtz file and the one reported in the PDB, but since I stopped working on it for some months I forgot the issue, which was pointed by RCSB staff when I deposited the data. The mtz file generated by phenix.refine using the export_final_f_model=mtz option has 47331 reflections according to mtzdump. However, the "DATA USED IN REFINEMENT" section in the refined PDB says "NUMBER OF REFLECTIONS: 85360" What causes this discrepancy? Thanks in advance, Lucas Bleicher ____________________________________________________________________________________ Veja quais são os assuntos do momento no Yahoo! +Buscados http://br.maisbuscados.yahoo.com

The mtz file generated by phenix.refine using the export_final_f_model=mtz option has 47331 reflections according to mtzdump. However, the "DATA USED IN REFINEMENT" section in the refined PDB says "NUMBER OF REFLECTIONS: 85360"

Do you have anomalous data? The mtz file stores the Miller indices hkl only for a hemisphere. phenix.refine puts F(+) and F(-) together, which roughly doubles the reflection count. Ralf

Hi Lucas, the reflection output by "export_final_f_model" option may be truncated by the resolution, sigma etc (if you used those criteria). Also, phenix.refine does automatic detection and removing of outliers, so that file will not contain them too. Using your original files or *_data.mtz generated by phenix.refine is much better option. Also, it depends how you count Fobs(+) and Fobs(-) (if you have any). Pavel. On 10/7/09 5:15 PM, Lucas Bleicher wrote:

I have been working in a pseudo-merohedrally twinned for some time, and I have finally refined the structure to a good model. By the time I was still struggling with it, I have noticed that there was a discrepancy between the reflection count in the mtz file and the one reported in the PDB, but since I stopped working on it for some months I forgot the issue, which was pointed by RCSB staff when I deposited the data.

The mtz file generated by phenix.refine using the export_final_f_model=mtz option has 47331 reflections according to mtzdump. However, the "DATAPDB file generated

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