[phenixbb] high resolution Anomalous map

Pavel Afonine PAfonine at lbl.gov
Tue Dec 22 23:38:47 PST 2009

Hi Vennila,

I think Nat answered your question. I'm wondering though why you need to 
compute a map in such an "exotic" resolution range? I mean, what are the 
motivations to compute this map using only a narrow shell of medium 
resolution reflections rather than the whole dataset?


On 12/22/09 9:40 PM, Nathaniel Echols wrote:
> On Dec 22, 2009, at 8:36 PM, vennila Natesan wrote:
>> How do we create anomalous map using high resolution
>> reflections? For example, if we have 2.2A resolution data
>> (i.e 20-2.2A), i want to know how to create the anomalous map
>> for the same dataset but from 2.4-2.2A resolution range.
> I don't think there is a single-step method for this right now.  The easiest alternatives:
> 1) From the command-line, I think this will work:
> 	phenix.reflection_file_converter --resolution=2.2 --low-resolution=2.4 --mtz=subset.mtz data.mtz
> 	phenix.model_vs_data subset.mtz model.pdb --map-type=anomalous
> (which will produce map coefficients in MTZ format)
> If you run into problems, typing the command name alone will print out a list of options.
> 2) From the GUI: use the reflection file editor to output the resolution range you want, then the "Create maps" app to generate an anomalous map (in either MTZ or XPLOR format).  I will add resolution limits to the latter program soon.
> However, I think a map calculated for 2.4-2.2A is going to look extremely distorted.
> --------------------
> Nathaniel Echols
> Lawrence Berkeley Lab
> 510-486-5136
> NEchols at lbl.gov
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> phenixbb at phenix-online.org
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