[sharp-discuss] sharp-discuss Digest, Vol 77, Issue 1

[Thomas Krey]

Dear Claus,

thanks for the answer ! 
Just to make sure that I understand this correctly - does that mean that with this particular space group (P1) and unit cell I will not be able to use Sharp at all, because I will run in the same error over and over again ?

And my second question seems to be obvious - is there any way to get around that problem ?

Thank you so much in advance

Best regards

Thomas


On May 28, 2013, at 12:00 PM, sharp-discuss-request at globalphasing.com wrote:

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> Today's Topics:
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>   1. Problem with residual map analysis (Thomas Krey)
>   2. Re: Problem with residual map analysis (Claus Flensburg)
> 
> 
> ----------------------------------------------------------------------
> 
> Message: 1
> Date: Mon, 27 May 2013 20:45:56 +0200
> From: Thomas Krey <tkrey at pasteur.fr>
> Subject: [sharp-discuss] Problem with residual map analysis
> To: sharp-discuss at globalphasing.com
> Message-ID: <B6397B09-7813-4AC7-82FA-E62C0DF6AB7D at pasteur.fr>
> Content-Type: text/plain; charset=us-ascii
> 
> Dear all,
> 
> I have used AutoSHARP a number fo times and I am now using the Version 1.8 beta / academic - for darwin-ifort.
> I have a MAD dataset of a crystal in P1 - and everything is working fine till the program starts to analyse the residual map after the first SHARP run to start cycling between residual map interpretation and SHARP. Then I get:
> 
> 1.1.2 Map of existing T-SITES (explanation)    (details)
> 
> ERROR   : (see    compare_1_ano_tsites.log)
> 
> and in the log-file :
>  Symmetry information for      1    [ 1] : 
>  Spacegroup number       :          1
>  Spacegroup name         : P 1       
>  Pointgroup name         : PG1       
>  asu limit on X          :   0.000  1.000
>               Y          :   0.000  1.000
>               Z          :   0.000  1.000
>  no of allowed origins   :          0
>  no of undefined axes    :          3
>  undefined axes          :            X Y Z 
>  no. of primitive symops :          1
>  no. of           symops :          1
> 
> 
> 
> --------------------------------------------------------------------------------
> 
> 
>    1.00000   0.00000   0.00000      0.00000
>    0.00000   1.00000   0.00000      0.00000 =            X           Y           Z
>    0.00000   0.00000   1.00000      0.00000
> subroutine dbs2vl:
> i with xknot(i) <= x < xknot(i+1) required.
> x =   0.000000000000000E+000
> 
> Any suggestion or idea would be highly appreciated.
> Thanks a lot in advance
> 
> Thomas
> 
> 
> 
> Dr. Thomas Krey
> Institut Pasteur
> Structural Virology Unit
> 25-28 Rue du Docteur Roux
> 75015 Paris
> France
> tkrey at pasteur.fr
> 
> 
> 
> 
> 
> ------------------------------
> 
> Message: 2
> Date: Tue, 28 May 2013 10:56:14 +0100
> From: Claus Flensburg <claus at globalphasing.com>
> Subject: Re: [sharp-discuss] Problem with residual map analysis
> To: Thomas Krey <tkrey at pasteur.fr>
> Cc: sharp-discuss at globalphasing.com
> Message-ID: <20130528095610.GM13500 at leibniz.globalphasing.com>
> Content-Type: text/plain; charset=us-ascii
> 
> Dear Thomas,
> 
> On Mon, May 27, 2013 at 08:45:56PM +0200, Thomas Krey wrote:
> ...
>> subroutine dbs2vl:
>> i with xknot(i) <= x < xknot(i+1) required.
>> x =   0.000000000000000E+000
> 
> We're sorry you've hit this problem. IIRC, this unfortunately happens
> due to some rounding errors.
> 
> Sometimes it helps changing the resolution-cut of the data a bit.
> 
> 
> With best wishes,
> 
> ClAuS & Clemens (for sharp-develop)
> 
> 
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> End of sharp-discuss Digest, Vol 77, Issue 1
> ********************************************

Dr. Thomas Krey
Institut Pasteur
Structural Virology Unit
25-28 Rue du Docteur Roux
75015 Paris
France
tkrey at pasteur.fr