Hi!
A crystallography wiki was discussed at the last CCP4 developers
meeting, and I've been looking into it.
Setting up a wiki is not hard, but keeping it up-to-date and secure is.
(We've had problems with this at York, where we've been running one for
a few years). Therefore I suggest it is better to go to an external wiki
hosting service. I have investigated a number of these and have a couple
of candidates which meet our requirements.
I'm hoping it will be possible to make the service broader than just
CCP4 - the CNS and other queries we get on CCP4BB show that there is at
least some demand for this.
I'm intersted in any feedback anyone has to offer. There will be
developments on this over the next few months.
Kevin
Kay Diederichs wrote:
> So - rather than repeat things that are obvious to some people, would it
> not be good to have a crystallography-FAQ that one could point people
> to? This should be part of a Wiki where "we crystallographers" could
> collect our wisdom. This would be much more systematic, and less
> volatile, than the postings of this mailing list (which to me _is_ a
> very valuable ressource).
>
> A Wiki is not difficult to set up. Maybe it could be part of the CCP4
> pages? We set up a Wiki for our lab at the beginning of the year, and it
> was a great success, in particular because it works the same way as
> Wikipedia - anybody can contribute. There should be some means of
> controlling "write access", but that could simply be granted to people
> who are subscribed to the CCP4 mailing list.
>
> I'd at least volunteer in helping to get a Wiki started. And one way to
> get it filled with articles would be that those people who used to write
> a "summary" of responses would simply compose a new Wiki article, and
> report to the mailing list that this article exists, which could then be
> expanded by others.
>
> best,
>
> Kay
>
>
> Anastassis Perrakis schrieb:
>> Sorry for the cliche, but *the goal of refinement is not to reduce R
>> factors, but to produce a good model.*
>>
>> ARP/wARP uses the 'WEIGHT AUTO' option of REFMAC5 to get a good geometry.
>> You should set the weight to a value that produces 1-2 and 1-3
>> distances rms deviations similar to the ARP/wARP job, to be able to
>> compare. The fact that weight is 0.3 says nothing.
>>
>> The correct weight can vary wildly from 0.02 to 0.5, in my experience.
>> for 2.0 data 0.3 sound loose, 0.15-0.2 is what I am used to,
>> depending on dataset. But, The only way to tell what is right is
>> inspecting the geometry and aim for a 'reasonable' rms 1-2 distances
>> deviation.
>>
>> What is 'reasonable', can cause yet another long discussion, but my
>> personal favorite for 1-2 distances rms deviation is between 0.015-0.020.
>> In Refmac these also give the lowest R factors, in my hands.
>>
>> The invisible side chains is yet another long discussion that you can
>> retrieve from the ccp4bb archives.
>> Again, my personal preference is to leave them in and let them get
>> very high B factors, as long as they do not
>> get negative density in difference maps, that I presume you are
>> inspecting.
>> I dont mind deleting them (but dont like it) and I think mutating to
>> ALA is worse since its misleading to users.
>>
>> Finally, given that you have 2.0 A data you should try and model not
>> only waters, but also:
>> a. double conformations of side chains
>> b. solvent and cryoprotectant molecules; glycerol, SO4 etc should be
>> different than waters and easy to model.
>>
>> ... and I still cant help wondering how people do their phd's or
>> post-docs in labs that no-one can explain
>> such trivialities. Or why people prefer not to ask their colleagues
>> and supervisors, but to mail ccp4bb. Or why do I bother answering such
>> emails on a Saturday morning, and then complaining, only to have the
>> likes of Dr. Walsh commenting about my humor ;-)))
>> I find all these really scary.
>>
>> Tassos
>>
>> On 21 Jul 2007, at 0:29, JOE CRYSTAL wrote:
>>
>>> Dear all,
>>>
>>>
>>> I am refining a structure at 2.0 A. The water molecules have been
>>> added using arp/warp resulting Rwork/Rfree=21/26% (about 370 HOH for
>>> 360 residues). After 10 cycles of refmac refinement (wt 0.3),
>>> Rwork/Rfree went up about 1.5% to 22.5/27.5%. I did some minor
>>> adjustments and add/delete water in Coot followed by 10 cycles refmac
>>> refinement, but Rwork/Rfree are still around 22.5/27.5%. I also
>>> noticed a few side chains without density. Will setting those atoms
>>> to 0 occupancy or high B factor or mutating to Ala help decrease
>>> Rfree substantially? If not, is there any better strategies to lower
>>> down R factors? I will be very appreciative if you have any
>>> suggestions or comments to offer. Thank you in advance.
>>>
>>> Best,
>>>
>>>
>>> Joe
>>
>
>
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