[phenixbb] simulated annealing omit map

Tim Gruene tg at shelx.uni-ac.gwdg.de
Sat Nov 15 08:20:57 PST 2014

Hi Nat,

high-resolution data won't help you much and certainly much less than
accurate low resolution reflections. "Burning the crystal" also
contradicts "as accurately as possible", and what Dale suggests will
help much more than high resolution reflections.

High resolution reflections get lost first upon radiation damage and for
partially occupied ligands, and accurate low resolution reflections are
worth much more.


On 11/15/2014 12:28 AM, Nathaniel Echols wrote:
> On Fri, Nov 14, 2014 at 2:06 PM, Dale Tronrud <detBB at daletronrud.com> wrote:
>>    You also asked if burning your crystals could improve the map.  If
>> you have more crystals I would recommend soaking them in a higher
>> concentration of ligand.  No amount of fancy data collection is going
>> to make the density of a low occupancy compound stronger.  Getting the
>> occupancy up will do you worlds of good.
> But won't measuring the weak high-resolution reflections as accurately as
> possible help resolve map details like partial-occupancy atoms?  (Although
> I think it's better to do this by collecting more redundant data than
> increasing the exposure time.)
> -Nat
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Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen


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