Thank you all for your help.
I like the idea just to look at the I/sigI and include more data.
I tried to process less frames to have reasonable multiplicity (3-4),
but then the I/sigI went down, too.
And there was no benefit from that.
Rmeas is always higher than Rmerge, so if my Rmerg is high I don't like
Rmeas either.
Maia
Tim Gruene wrote:
> Hello Maia,
>
> Rmerge is obsolete, so the reviewers had a good point to make you publish Rmeas
> instead. Rmeas should replace Rmerge in my opinion.
>
> The data statistics you sent show a mulltiplicity of about 20! Did you check your
> data for radiation damage? That might explain why your Rmeas is so utterly high
> while your I/sigI is still above 2 (You should not cut your data but include
> more!)
>
> What do the statistics look like if you process just about enough frames so that
> you get a reasonable mulltiplicity, 3-4, say?
>
> Cheers, Tim
>
> On Thu, Mar 03, 2011 at 10:57:37AM -0700, Maia Cherney wrote:
>
>> I see, there is no consensus about my data. Some people say 2.4A,
>> other say all. Well, I chose 2.3 A. My rule was to be a little bit
>> below Rmerg 100%. At 2.3A Rmerg was 98.7%
>> Actually, I have published my paper in JMB. Yes, reviewers did not
>> like that and even made me give Rrim and Rpim etc.
>>
>> Maia
>>
>>
>>
>> Bernhard Rupp (Hofkristallrat a.D.) wrote:
>>
>>> First of all I would ask a XDS expert for that because I don't know exactly
>>> what stats the XDS program reports (shame on me, ok) nor what the quality of
>>> your error model is, or what you want to use the data for (I guess
>>> refinement - see Eleanor's response for that, and use all data).
>>>
>>> There is one point I'd like to make re cutoff: If one gets greedy and
>>> collects too much noise in high resolution shells (like way below <I/sigI> =
>>> 0.8 or so) the scaling/integration may suffer from an overabundance of
>>> nonsense data, and here I believe it makes sense to select a higher cutoff
>>> (like what exactly?) and reprocess the data. Maybe one of our data
>>> collection specialist should comment on that.
>>>
>>> BR
>>>
>>> -----Original Message-----
>>> From: CCP4 bulletin board [mailto:[log in to unmask]] On Behalf Of Maia
>>> Cherney
>>> Sent: Thursday, March 03, 2011 9:13 AM
>>> To: [log in to unmask]
>>> Subject: Re: [ccp4bb] I/sigmaI of >3.0 rule
>>>
>>> I have to resend my statistics.
>>>
>>> Maia Cherney wrote:
>>>
>>>> Dear Bernhard
>>>>
>>>> I am wondering where I should cut my data off. Here is the
>>>> statistics from XDS processing.
>>>>
>>>> Maia
>>>>
>>>>
>>>>> On 11-03-03 04:29 AM, Roberto Battistutta wrote:
>>>>>
>>>>>> Dear all,
>>>>>> I got a reviewer comment that indicate the "need to refine
>>>>>> the structures
>>>>>>
>>>>> at an appropriate resolution (I/sigmaI of>3.0), and re-submit
>>>>> the revised coordinate files to the PDB for validation.". In
>>>>> the manuscript I present some crystal structures determined by
>>>>> molecular replacement using the same protein in a different
>>>>> space group as search model. Does anyone know the origin or
>>>>> the theoretical basis of this "I/sigmaI>3.0" rule for an
>>>>> appropriate resolution?
>>>>>
>>>>>> Thanks,
>>>>>> Bye,
>>>>>> Roberto.
>>>>>>
>>>>>>
>>>>>> Roberto Battistutta
>>>>>> Associate Professor
>>>>>> Department of Chemistry
>>>>>> University of Padua
>>>>>> via Marzolo 1, 35131 Padova - ITALY
>>>>>> tel. +39.049.8275265/67
>>>>>> fax. +39.049.8275239
>>>>>> [log in to unmask]
>>>>>> www.chimica.unipd.it/roberto.battistutta/
>>>>>> VIMM (Venetian Institute of Molecular Medicine) via Orus 2,
>>>>>> 35129 Padova - ITALY tel. +39.049.7923236 fax
>>>>>> +39.049.7923250 www.vimm.it
>>>>>>
>>>>>>
>>>
>
>
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