Thanks Eleanor - guess I should have plumbed the depths of the CAD manual a little further.
Works perfectly.
Antony.
---
Dr Antony W Oliver
Senior Research Fellow
CR-UK DNA Repair Enzymes Group
Genome Damage and Stability Centre
Science Park Road
University of Sussex
Falmer, Brighton, BN1 9RQ
email: [log in to unmask]
tel (office): +44 (0)1273 678349
tel (lab): +44 (0)1273 677512
On Nov 5, 2012, at 11:24 AM, Eleanor Dodson wrote:
> Just give CAD the resolution cut off of the new data set..
> Eleanor
> From the CAD documentation..
> RESOLUTION [ RESOLUTION OVERALL <dmin> <dmax> ] | [RESOLUTION FILE_NUMBER <i> <dmin> <dmax> ]
>
> Use either:
>
> RESOLUTION OVERALL <dmin> <dmax>
> for overall resolution limits, or:
> RESOLUTION FILE_NUMBER <i> <dmin> <dmax>
> to set input limit for FILE_NUMBER <i>.
> <dmax>, <dmin> are the resolution limits for the data to be included, i.e. data are included for which
> (1/<dmax>)**2 >= 4 sin**2theta/lambda**2 >=(1/<dmin>)**2
> NOTE: Defaults are 0.1 and 1000.0 Angstrom.
>
>
> On 5 Nov 2012, at 09:53, Antony Oliver wrote:
>
>> Am I worrying about something unnecessarily?
>>
>> I have several protein-drug datasets, all in the same spacegroup, but wildly varying resolutions.
>> I wish to use the same reflections for calculating R-free in all cases.
>>
>> Using xia2 with a reference dataset for both indexing and R-free seems to work fine, apart from the fact that the resulting mtz file, now contains R-free labels for reflections that have no observations… i.e. taken from the higher resolution "reference dataset"; see output below.
>>
>> I get essentially the same results using CAD to copy the R-free column between mtzfiles….
>>
>> Is this actually a problem - or is it just my innate sense of tidiness that wants the resolution values to be the same?
>>
>>
>> Many thanks,
>>
>> Antony.
>>
>> Col Sort Min Max Num % Mean Mean Resolution Type Column
>> num order Missing complete abs. Low High label
>>
>> 1 ASC 0 36 0 100.00 14.2 14.2 57.66 2.02 H H
>> 2 NONE 0 36 0 100.00 14.6 14.6 57.66 2.02 H K
>> 3 NONE 0 38 0 100.00 14.8 14.8 57.66 2.02 H L
>> 4 NONE 0.0 19.0 132 99.18 9.52 9.52 57.40 2.02 I FreeR_flag
>> 5 NONE -30.6 10855.5 11647 28.03 202.72 203.43 57.66 3.17 J IMEAN
>> 6 NONE 1.5 356.4 11647 28.03 11.52 11.52 57.66 3.17 Q SIGIMEAN
>> 7 NONE 7.8 1040.0 11647 28.03 109.05 109.05 57.66 3.17 F F
>> 8 NONE 1.4 23.8 11647 28.03 6.59 6.59 57.66 3.17 Q SIGF
>>
>>
>> No. of reflections used in FILE STATISTICS 16183
>>
>>
>>
>>
>>
>> ---
>> Dr Antony W Oliver
>> Senior Research Fellow
>> CR-UK DNA Repair Enzymes Group
>> Genome Damage and Stability Centre
>> Science Park Road
>> University of Sussex
>> Falmer, Brighton, BN1 9RQ
>>
>> email: [log in to unmask]
>> tel (office): +44 (0)1273 678349
>> tel (lab): +44 (0)1273 677512
>>
>
|