Dear all, I am finishing with the refinement of my structure and I noticed that the number of observed reflections used for refinement 36720 is less than 80 percent of observed reflections for data collection (172551). I am aware that the data collection statistics should be calculated in the same resolution range of refinement. Do you know the reason of this difference? I just followed the instructions from HKL where I indexed and scaled and then used Phenix for MR and refinement. Ana
Hi Ana, can I see input and output files used for refinement please? It's next to impossible to make meaningful comments without seeing the files. In general phenix.refine does not removes reflections unless a few outliers or unless requested by the user (such as resolution or/and sigma cutoffs). Pavel On 4/28/15 9:01 PM, Ana Ramos wrote:
Dear all,
I am finishing with the refinement of my structure and I noticed that the number of observed reflections used for refinement 36720 is less than 80 percent of observed reflections for data collection (172551). I am aware that the data collection statistics should be calculated in the same resolution range of refinement. Do you know the reason of this difference? I just followed the instructions from HKL where I indexed and scaled and then used Phenix for MR and refinement.
Ana
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Hi, you sould not look at the number of observed reflections but at the number of unique reflections... These result from the merging of equivalent observed reflections into a unique merged reflection. The unique reflections are used for refinement. From what you say, I would say you have 172 551 observed reflections which reduce into 36 720 unique reflections. You have a multiplicity of 4.69, which means that each unique reflection, on average, is the result of the merge of 4.7 observed reflections. Look carefully into the logfile of your data processing/scaling software, you should find the right numbers ! hope this helps ! laurent Le 29/04/2015 06:01, Ana Ramos a écrit :
Dear all,
I am finishing with the refinement of my structure and I noticed that the number of observed reflections used for refinement 36720 is less than 80 percent of observed reflections for data collection (172551). I am aware that the data collection statistics should be calculated in the same resolution range of refinement. Do you know the reason of this difference? I just followed the instructions from HKL where I indexed and scaled and then used Phenix for MR and refinement.
Ana
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-- ---------------------------------------------------------- Laurent Maveyraud laurent.maveyraud AT ipbs DOT fr P I C T --- Plateforme Intégrée de Criblage de Toulouse Université Paul Sabatier / CNRS / I.P.B.S. UMR 5089 Département Biologie Structurale et Biophysique http://cribligand.ipbs.fr http://www.ipbs.fr 205 route de Narbonne 31077 TOULOUSE Cedex FRANCE Tél: +33 (0)561 175 435 Fax : +33 (0)561 175 994 ----------------------------------------------------------
participants (3)
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Ana Ramos
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Laurent Maveyraud
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Pavel Afonine