Re: [ccp4bb] atomic coloring for the color blind

2013-06-01 Thread David Schuller

How about Braille for those who are blind to all colours?

--
===
All Things Serve the Beam
===
   David J. Schuller
   modern man in a post-modern world
   MacCHESS, Cornell University
   schul...@cornell.edu


Re: [ccp4bb] atomic coloring for the color blind

2013-06-01 Thread Steven Herron

David,

Do you know of a program to make accurate braille representations of an 
electron density map :)

That would be cool.

Maybe in the future [See: 
http://www.wired.com/wiredscience/2012/08/smart-fingertips-virtual-senses/ 
http://www.ethlife.ethz.ch/archive_articles/100816_virtuelle_realitaet_cho/index_EN 
  and 
http://www.technologyreview.com/news/428736/disney-researchers-add-virtual-touch-to-the-real-world/] 



For the really hard core scientist (this is a little creepy): 
http://io9.com/5846275/biotech-breakthrough-monkeys-can-feel-virtual-objects-using-a-brain-implant


Food for thought,
Steve
sherron_...@yahoo.com




On 6/1/2013 12:16 PM, David Schuller wrote:

How about Braille for those who are blind to all colours?



[ccp4bb] anomalous scattering server down?

2013-06-01 Thread Edward A. Berry

Is Ethan Merritt's anomalous scattering page at:
http://www.bmsc.washington.edu/scatter/
down or moved, or  the firewall I'm behind is blocking it?

I want to check feasibility of a native-iron MAD experiment,
and I'm not very good at math.

thanks,
eab


Re: [ccp4bb] anomalous scattering server down?

2013-06-01 Thread Bosch, Juergen
seems to be down sorry.
you should be able to use crossec from ccp4
Jürgen

On Jun 1, 2013, at 6:47 PM, Edward A. Berry wrote:

Is Ethan Merritt's anomalous scattering page at:
http://www.bmsc.washington.edu/scatter/
down or moved, or  the firewall I'm behind is blocking it?

I want to check feasibility of a native-iron MAD experiment,
and I'm not very good at math.

thanks,
eab

..
Jürgen Bosch
Johns Hopkins University
Bloomberg School of Public Health
Department of Biochemistry  Molecular Biology
Johns Hopkins Malaria Research Institute
615 North Wolfe Street, W8708
Baltimore, MD 21205
Office: +1-410-614-4742
Lab:  +1-410-614-4894
Fax:  +1-410-955-2926
http://lupo.jhsph.edu






Re: [ccp4bb] anomalous scattering server down?

2013-06-01 Thread Edward A. Berry

Hmm- looks like crosssec calculates F' and F (and cros-section).
I guess you're thinking of the x-ray edge page on the same server.
Ive got local copies and graphs of that in an excel spreadsheet.

I was thinking about the page where you enter your protein's
molecular weight, number and type of anomalous scatterers, and
it tells you how accurate your data has to be to make the
anomalous signal significant.

Thanks,
eab

Bosch, Juergen wrote:

seems to be down sorry.
you should be able to use crossec from ccp4
Jürgen

On Jun 1, 2013, at 6:47 PM, Edward A. Berry wrote:


Is Ethan Merritt's anomalous scattering page at:
http://www.bmsc.washington.edu/scatter/
down or moved, or  the firewall I'm behind is blocking it?

I want to check feasibility of a native-iron MAD experiment,
and I'm not very good at math.

thanks,
eab


..
Jürgen Bosch
Johns Hopkins University
Bloomberg School of Public Health
Department of Biochemistry  Molecular Biology
Johns Hopkins Malaria Research Institute
615 North Wolfe Street, W8708
Baltimore, MD 21205
Office: +1-410-614-4742
Lab:  +1-410-614-4894
Fax:  +1-410-955-2926
http://lupo.jhsph.edu






Re: [ccp4bb] anomalous scattering server down?

2013-06-01 Thread Mooers, Blaine H.M. (HSC)
Bernhard Rupp has a calculator of Bijvoet ratios:

http://www.ruppweb.org/new_comp/anomalous_scattering.htm



Blaine Mooers
Assistant Professor
Director Macromolecular Crystallography Lab
Member Stephenson Cancer Center
Department of Biochemistry and Molecular Biology
University of Oklahoma Health Sciences Center
S.L. Young Biomedical Research Center Rm. 466

Letter address:
P.O. Box 26901, BRC 466
Oklahoma City, OK 73190

 Shipping address:
 975 NE 10th Street, BRC 466
Oklahoma City, OK 73104-5419

office: (405) 271-8300   lab: (405) 271-8313  fax:  (405) 271-3910

e-mail:  blaine-moo...@ouhsc.edu

Faculty webpage: 
http://www.oumedicine.com/department-of-biochemistry-and-molecular-biology/faculty/blaine-mooers-ph-d-
X-ray lab webpage: 
http://www.oumedicine.com/department-of-biochemistry-and-molecular-biology/department-facilities/macromolecular-crystallography-laboratory
SAXS Links webpage: 
http://www.oumedicine.com/docs/default-source/ad-biochemistry-workfiles/small-angle-x-ray-scattering-links.html?sfvrsn=0


From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] On Behalf Of Edward A. Berry 
[ber...@upstate.edu]
Sent: Saturday, June 01, 2013 6:09 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] anomalous scattering server down?

Hmm- looks like crosssec calculates F' and F (and cros-section).
I guess you're thinking of the x-ray edge page on the same server.
Ive got local copies and graphs of that in an excel spreadsheet.

I was thinking about the page where you enter your protein's
molecular weight, number and type of anomalous scatterers, and
it tells you how accurate your data has to be to make the
anomalous signal significant.

Thanks,
eab

Bosch, Juergen wrote:
 seems to be down sorry.
 you should be able to use crossec from ccp4
 Jürgen

 On Jun 1, 2013, at 6:47 PM, Edward A. Berry wrote:

 Is Ethan Merritt's anomalous scattering page at:
 https://urldefense.proofpoint.com/v1/url?u=http://www.bmsc.washington.edu/scatter/k=7DHVT22D9IhC0F3WohFMBA%3D%3D%0Ar=ftLbjJYpc5s5JQz9Q6qd7uT7FxPLb4V0aIwH4RJhyZU%3D%0Am=vriAf%2FYLAE3OBEruPk8rCrKni5F1ZSfZwaGrrX0lwuk%3D%0As=57fb37f57cec12f6c778c53c6bfbdd04afc795f050605681dca25305998c6af0
 down or moved, or  the firewall I'm behind is blocking it?

 I want to check feasibility of a native-iron MAD experiment,
 and I'm not very good at math.

 thanks,
 eab

 ..
 Jürgen Bosch
 Johns Hopkins University
 Bloomberg School of Public Health
 Department of Biochemistry  Molecular Biology
 Johns Hopkins Malaria Research Institute
 615 North Wolfe Street, W8708
 Baltimore, MD 21205
 Office: +1-410-614-4742
 Lab:  +1-410-614-4894
 Fax:  +1-410-955-2926
 https://urldefense.proofpoint.com/v1/url?u=http://lupo.jhsph.edu/k=7DHVT22D9IhC0F3WohFMBA%3D%3D%0Ar=ftLbjJYpc5s5JQz9Q6qd7uT7FxPLb4V0aIwH4RJhyZU%3D%0Am=vriAf%2FYLAE3OBEruPk8rCrKni5F1ZSfZwaGrrX0lwuk%3D%0As=d80576bcb5bffce1fe3f7ffe04c9ec7a4b3338c452e984d4efcbd8036ce5b83c





Re: [ccp4bb] anomalous scattering server down?

2013-06-01 Thread Edward A. Berry

That's what I wanted. Results are not promising- Bijvoet differences
would be less than 2% at peak, and this is not lysozyme.
Thanks, all,
eab

Mooers, Blaine H.M. (HSC) wrote:

Bernhard Rupp has a calculator of Bijvoet ratios:

http://www.ruppweb.org/new_comp/anomalous_scattering.htm



Blaine Mooers
Assistant Professor
Director Macromolecular Crystallography Lab
Member Stephenson Cancer Center
Department of Biochemistry and Molecular Biology
University of Oklahoma Health Sciences Center
S.L. Young Biomedical Research Center Rm. 466

Letter address:
P.O. Box 26901, BRC 466
Oklahoma City, OK 73190

  Shipping address:
  975 NE 10th Street, BRC 466
Oklahoma City, OK 73104-5419

office: (405) 271-8300   lab: (405) 271-8313  fax:  (405) 271-3910

e-mail:  blaine-moo...@ouhsc.edu

Faculty webpage: 
http://www.oumedicine.com/department-of-biochemistry-and-molecular-biology/faculty/blaine-mooers-ph-d-
X-ray lab webpage: 
http://www.oumedicine.com/department-of-biochemistry-and-molecular-biology/department-facilities/macromolecular-crystallography-laboratory
SAXS Links webpage: 
http://www.oumedicine.com/docs/default-source/ad-biochemistry-workfiles/small-angle-x-ray-scattering-links.html?sfvrsn=0


From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] On Behalf Of Edward A. Berry 
[ber...@upstate.edu]
Sent: Saturday, June 01, 2013 6:09 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] anomalous scattering server down?

Hmm- looks like crosssec calculates F' and F (and cros-section).
I guess you're thinking of the x-ray edge page on the same server.
Ive got local copies and graphs of that in an excel spreadsheet.

I was thinking about the page where you enter your protein's
molecular weight, number and type of anomalous scatterers, and
it tells you how accurate your data has to be to make the
anomalous signal significant.

Thanks,
eab

Bosch, Juergen wrote:

seems to be down sorry.
you should be able to use crossec from ccp4
Jürgen

On Jun 1, 2013, at 6:47 PM, Edward A. Berry wrote:


Is Ethan Merritt's anomalous scattering page at:
https://urldefense.proofpoint.com/v1/url?u=http://www.bmsc.washington.edu/scatter/k=7DHVT22D9IhC0F3WohFMBA%3D%3D%0Ar=ftLbjJYpc5s5JQz9Q6qd7uT7FxPLb4V0aIwH4RJhyZU%3D%0Am=vriAf%2FYLAE3OBEruPk8rCrKni5F1ZSfZwaGrrX0lwuk%3D%0As=57fb37f57cec12f6c778c53c6bfbdd04afc795f050605681dca25305998c6af0
down or moved, or  the firewall I'm behind is blocking it?

I want to check feasibility of a native-iron MAD experiment,
and I'm not very good at math.

thanks,
eab


..
Jürgen Bosch
Johns Hopkins University
Bloomberg School of Public Health
Department of Biochemistry  Molecular Biology
Johns Hopkins Malaria Research Institute
615 North Wolfe Street, W8708
Baltimore, MD 21205
Office: +1-410-614-4742
Lab:  +1-410-614-4894
Fax:  +1-410-955-2926
https://urldefense.proofpoint.com/v1/url?u=http://lupo.jhsph.edu/k=7DHVT22D9IhC0F3WohFMBA%3D%3D%0Ar=ftLbjJYpc5s5JQz9Q6qd7uT7FxPLb4V0aIwH4RJhyZU%3D%0Am=vriAf%2FYLAE3OBEruPk8rCrKni5F1ZSfZwaGrrX0lwuk%3D%0As=d80576bcb5bffce1fe3f7ffe04c9ec7a4b3338c452e984d4efcbd8036ce5b83c






Re: [ccp4bb] anomalous scattering server down?

2013-06-01 Thread Jim Pflugrath
How does that compare to something that readily works with Fe, such as horse 
hemoglobin on a home lab copper X-ray system with 2 Fe in 291 residues in the 
asymmetric unit?


From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Edward A. Berry 
[ber...@upstate.edu]
Sent: Saturday, June 01, 2013 6:46 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] anomalous scattering server down?

That's what I wanted. Results are not promising- Bijvoet differences
would be less than 2% at peak, and this is not lysozyme.
Thanks, all,
eab

Mooers, Blaine H.M. (HSC) wrote:
 Bernhard Rupp has a calculator of Bijvoet ratios:

 http://www.ruppweb.org/new_comp/anomalous_scattering.htm



 Blaine Mooers
 Assistant Professor
 Director Macromolecular Crystallography Lab
 Member Stephenson Cancer Center
 Department of Biochemistry and Molecular Biology
 University of Oklahoma Health Sciences Center
 S.L. Young Biomedical Research Center Rm. 466

 Letter address:
 P.O. Box 26901, BRC 466
 Oklahoma City, OK 73190

   Shipping address:
   975 NE 10th Street, BRC 466
 Oklahoma City, OK 73104-5419

 office: (405) 271-8300   lab: (405) 271-8313  fax:  (405) 271-3910

 e-mail:  blaine-moo...@ouhsc.edu

 Faculty webpage: 
 http://www.oumedicine.com/department-of-biochemistry-and-molecular-biology/faculty/blaine-mooers-ph-d-
 X-ray lab webpage: 
 http://www.oumedicine.com/department-of-biochemistry-and-molecular-biology/department-facilities/macromolecular-crystallography-laboratory
 SAXS Links webpage: 
 http://www.oumedicine.com/docs/default-source/ad-biochemistry-workfiles/small-angle-x-ray-scattering-links.html?sfvrsn=0

 
 From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] On Behalf Of Edward A. 
 Berry [ber...@upstate.edu]
 Sent: Saturday, June 01, 2013 6:09 PM
 To: CCP4BB@JISCMAIL.AC.UK
 Subject: Re: [ccp4bb] anomalous scattering server down?

 Hmm- looks like crosssec calculates F' and F (and cros-section).
 I guess you're thinking of the x-ray edge page on the same server.
 Ive got local copies and graphs of that in an excel spreadsheet.

 I was thinking about the page where you enter your protein's
 molecular weight, number and type of anomalous scatterers, and
 it tells you how accurate your data has to be to make the
 anomalous signal significant.

 Thanks,
 eab

 Bosch, Juergen wrote:
 seems to be down sorry.
 you should be able to use crossec from ccp4
 Jürgen

 On Jun 1, 2013, at 6:47 PM, Edward A. Berry wrote:

 Is Ethan Merritt's anomalous scattering page at:
 https://urldefense.proofpoint.com/v1/url?u=http://www.bmsc.washington.edu/scatter/k=7DHVT22D9IhC0F3WohFMBA%3D%3D%0Ar=ftLbjJYpc5s5JQz9Q6qd7uT7FxPLb4V0aIwH4RJhyZU%3D%0Am=vriAf%2FYLAE3OBEruPk8rCrKni5F1ZSfZwaGrrX0lwuk%3D%0As=57fb37f57cec12f6c778c53c6bfbdd04afc795f050605681dca25305998c6af0
 down or moved, or  the firewall I'm behind is blocking it?

 I want to check feasibility of a native-iron MAD experiment,
 and I'm not very good at math.

 thanks,
 eab

 ..
 Jürgen Bosch
 Johns Hopkins University
 Bloomberg School of Public Health
 Department of Biochemistry  Molecular Biology
 Johns Hopkins Malaria Research Institute
 615 North Wolfe Street, W8708
 Baltimore, MD 21205
 Office: +1-410-614-4742
 Lab:  +1-410-614-4894
 Fax:  +1-410-955-2926
 https://urldefense.proofpoint.com/v1/url?u=http://lupo.jhsph.edu/k=7DHVT22D9IhC0F3WohFMBA%3D%3D%0Ar=ftLbjJYpc5s5JQz9Q6qd7uT7FxPLb4V0aIwH4RJhyZU%3D%0Am=vriAf%2FYLAE3OBEruPk8rCrKni5F1ZSfZwaGrrX0lwuk%3D%0As=d80576bcb5bffce1fe3f7ffe04c9ec7a4b3338c452e984d4efcbd8036ce5b83c






Re: [ccp4bb] anomalous scattering server down?

2013-06-01 Thread Edward A. Berry

Maybe I was a bit hasty- the Hb example gives only 2.4% difference;
2.0 at CuKa, if I'm interpreting the output correctly.
Maybe in the F. transform the random noise averages out and the signal
rises above.
But the Hb xtal probably diffracts really well with R-merge 3 or 4 in
the low resolution shell. This is a huge multisubunit membrane protein
complex, such as I'm happy with overall rmerge 12% and 6-8% in the low
resolution shell. But if I don't say that in the grant proposal . . .

Anyway this is all hypothetical now- the protein still needs to be expressed,
purified, crystallized.
Thanks,
eab

Jim Pflugrath wrote:

How does that compare to something that readily works with Fe, such as horse 
hemoglobin on a home lab copper X-ray system with 2 Fe in 291 residues in the 
asymmetric unit?


From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] on behalf of Edward A. Berry 
[ber...@upstate.edu]
Sent: Saturday, June 01, 2013 6:46 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] anomalous scattering server down?

That's what I wanted. Results are not promising- Bijvoet differences
would be less than 2% at peak, and this is not lysozyme.
Thanks, all,
eab

Mooers, Blaine H.M. (HSC) wrote:

Bernhard Rupp has a calculator of Bijvoet ratios:

http://www.ruppweb.org/new_comp/anomalous_scattering.htm



Blaine Mooers
Assistant Professor
Director Macromolecular Crystallography Lab
Member Stephenson Cancer Center
Department of Biochemistry and Molecular Biology
University of Oklahoma Health Sciences Center
S.L. Young Biomedical Research Center Rm. 466

Letter address:
P.O. Box 26901, BRC 466
Oklahoma City, OK 73190

   Shipping address:
   975 NE 10th Street, BRC 466
Oklahoma City, OK 73104-5419

office: (405) 271-8300   lab: (405) 271-8313  fax:  (405) 271-3910

e-mail:  blaine-moo...@ouhsc.edu

Faculty webpage: 
http://www.oumedicine.com/department-of-biochemistry-and-molecular-biology/faculty/blaine-mooers-ph-d-
X-ray lab webpage: 
http://www.oumedicine.com/department-of-biochemistry-and-molecular-biology/department-facilities/macromolecular-crystallography-laboratory
SAXS Links webpage: 
http://www.oumedicine.com/docs/default-source/ad-biochemistry-workfiles/small-angle-x-ray-scattering-links.html?sfvrsn=0


From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] On Behalf Of Edward A. Berry 
[ber...@upstate.edu]
Sent: Saturday, June 01, 2013 6:09 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] anomalous scattering server down?

Hmm- looks like crosssec calculates F' and F (and cros-section).
I guess you're thinking of the x-ray edge page on the same server.
Ive got local copies and graphs of that in an excel spreadsheet.

I was thinking about the page where you enter your protein's
molecular weight, number and type of anomalous scatterers, and
it tells you how accurate your data has to be to make the
anomalous signal significant.

Thanks,
eab

Bosch, Juergen wrote:

seems to be down sorry.
you should be able to use crossec from ccp4
Jürgen

On Jun 1, 2013, at 6:47 PM, Edward A. Berry wrote:


Is Ethan Merritt's anomalous scattering page at:
https://urldefense.proofpoint.com/v1/url?u=http://www.bmsc.washington.edu/scatter/k=7DHVT22D9IhC0F3WohFMBA%3D%3D%0Ar=ftLbjJYpc5s5JQz9Q6qd7uT7FxPLb4V0aIwH4RJhyZU%3D%0Am=vriAf%2FYLAE3OBEruPk8rCrKni5F1ZSfZwaGrrX0lwuk%3D%0As=57fb37f57cec12f6c778c53c6bfbdd04afc795f050605681dca25305998c6af0
down or moved, or  the firewall I'm behind is blocking it?

I want to check feasibility of a native-iron MAD experiment,
and I'm not very good at math.

thanks,
eab


..
Jürgen Bosch
Johns Hopkins University
Bloomberg School of Public Health
Department of Biochemistry  Molecular Biology
Johns Hopkins Malaria Research Institute
615 North Wolfe Street, W8708
Baltimore, MD 21205
Office: +1-410-614-4742
Lab:  +1-410-614-4894
Fax:  +1-410-955-2926
https://urldefense.proofpoint.com/v1/url?u=http://lupo.jhsph.edu/k=7DHVT22D9IhC0F3WohFMBA%3D%3D%0Ar=ftLbjJYpc5s5JQz9Q6qd7uT7FxPLb4V0aIwH4RJhyZU%3D%0Am=vriAf%2FYLAE3OBEruPk8rCrKni5F1ZSfZwaGrrX0lwuk%3D%0As=d80576bcb5bffce1fe3f7ffe04c9ec7a4b3338c452e984d4efcbd8036ce5b83c








Re: [ccp4bb] anomalous scattering server down?

2013-06-01 Thread Ethan Merritt
On Saturday, 01 June 2013, Edward A. Berry wrote:
 Is Ethan Merritt's anomalous scattering page at:
 http://www.bmsc.washington.edu/scatter/
 down or moved, or  the firewall I'm behind is blocking it?

The UW, in its infinite wisdom, scheduled a power outage 
today so that they could replace the network infrastructure.
Then to be on the safe side someone took down the network 
in my building early.

Anyhow, when I get the all-clear I will head back into the
lab to restart everything.

Ethan



 
 I want to check feasibility of a native-iron MAD experiment,
 and I'm not very good at math.
 
 thanks,
 eab
 


Re: [ccp4bb] anomalous scattering server down?

2013-06-01 Thread James Holton

I put together a little jiffy for feasibility of MAD experiments here:
http://bl831.als.lbl.gov/xtalsize.html

It does not calculate the f value for you, but in general f is ~4 
electrons for K edges and ~10 electrons for L edges.  Crossec can give 
you more accurate values than this as long as you are far away from 
the absorption edge (10-100 eV), but if you are right on top of the 
white line, then you have to measure f anyway using an absorption 
scan.  That said, it is very rare for the white line to be more than 
double the edge jump and Fe is not particularly spectacular for white 
lines, so I wouldn't expect much more than ~6 electrons from iron.


-James Holton
MAD Scientist


On 6/2/2013 8:47 AM, Edward A. Berry wrote:

Is Ethan Merritt's anomalous scattering page at:
http://www.bmsc.washington.edu/scatter/
down or moved, or  the firewall I'm behind is blocking it?

I want to check feasibility of a native-iron MAD experiment,
and I'm not very good at math.

thanks,
eab


Re: [ccp4bb] anomalous scattering server down?

2013-06-01 Thread Edward A. Berry

Similar result. Taking all defaults except #atoms, amt protein:
   kDa  #res   #sites BjvtRatio
protein of interest:
LBL:   469  12 0.0153   (4 e-)
Ruppweb 427312 0.016(edge + 1 ev)
Ruppweb 427312 0.013(CuKa)

Hemoglobin protomer
LBL 32   2 0.0239   (4 e-)
Ruppweb  291 2 0.024(edge + 1 ev)
Ruppweb  291 2 0.020(CuKa)


James Holton wrote:

I put together a little jiffy for feasibility of MAD experiments here:
http://bl831.als.lbl.gov/xtalsize.html

It does not calculate the f value for you, but in general f is ~4
electrons for K edges and ~10 electrons for L edges.  Crossec can give
you more accurate values than this as long as you are far away from
the absorption edge (10-100 eV), but if you are right on top of the
white line, then you have to measure f anyway using an absorption
scan.  That said, it is very rare for the white line to be more than
double the edge jump and Fe is not particularly spectacular for white
lines, so I wouldn't expect much more than ~6 electrons from iron.

-James Holton
MAD Scientist


On 6/2/2013 8:47 AM, Edward A. Berry wrote:

Is Ethan Merritt's anomalous scattering page at:
http://www.bmsc.washington.edu/scatter/
down or moved, or  the firewall I'm behind is blocking it?

I want to check feasibility of a native-iron MAD experiment,
and I'm not very good at math.

thanks,
eab




Re: [ccp4bb] anomalous scattering server down?

2013-06-01 Thread James Holton
Not surprising since I'm sure they are both based on the Crick-Magdoff 
equation (http://dx.doi.org/10.1107/S0365110X56002552) or the very 
similar Hendrickson-Teeter equation (http://dx.doi.org/10.1038/290107a0).


Practically important thing is the signal-to-noise ratio.  Roughly 
speaking, to measure a difference of 1.5% you need a signal-to-noise 
that is at least 1/1.5% = 60.  So, if you typically get I/sd ~ 10 
(cumulative to the resolution of interest, wich is usually ~3.5A for 
SAD phasing), then you need to average over (60/10)^2 = 36 crystals to 
bump the overall I/sd up to what you need.  This is assuming the 
crystals are all isomorphous of course.  With a 3% Bijvoet ratio, you 
only need I/sd ~ 30.  This is not all that hard to do with a single 
good-quality crystal at normal multiplicity (~3-4).  I think this is 
why most successful MAD/SAD structure determinations have Bijvoet ratios 
around 3%.  The world record 
(http://dx.doi.org/10.1107/S0907444906038534) used a Bijvoet ratio of 
0.5% and very high multiplicity.  Kay wrote a paper about this 
asymptotic I/sd (http://dx.doi.org/10.1107/S0907444910014836), which 
tops out around 30 for most diffractometers.  The source of this 
limitation is actually detector calibration. That hasn't exactly been 
published yet, except in the detector literature of course 
(http://dx.doi.org/10.1063/1.1488674 section IV.B), but who has time to 
read that?


-James Holton
MAD Scientist

On 6/2/2013 12:43 PM, Edward A. Berry wrote:

Similar result. Taking all defaults except #atoms, amt protein:
   kDa  #res   #sites BjvtRatio
protein of interest:
LBL:   469  12 0.0153   (4 e-)
Ruppweb 427312 0.016(edge + 1 ev)
Ruppweb 427312 0.013(CuKa)

Hemoglobin protomer
LBL 32   2 0.0239   (4 e-)
Ruppweb  291 2 0.024(edge + 1 ev)
Ruppweb  291 2 0.020(CuKa)


James Holton wrote:

I put together a little jiffy for feasibility of MAD experiments here:
http://bl831.als.lbl.gov/xtalsize.html

It does not calculate the f value for you, but in general f is ~4
electrons for K edges and ~10 electrons for L edges.  Crossec can give
you more accurate values than this as long as you are far away from
the absorption edge (10-100 eV), but if you are right on top of the
white line, then you have to measure f anyway using an absorption
scan.  That said, it is very rare for the white line to be more than
double the edge jump and Fe is not particularly spectacular for white
lines, so I wouldn't expect much more than ~6 electrons from iron.

-James Holton
MAD Scientist


On 6/2/2013 8:47 AM, Edward A. Berry wrote:

Is Ethan Merritt's anomalous scattering page at:
http://www.bmsc.washington.edu/scatter/
down or moved, or  the firewall I'm behind is blocking it?

I want to check feasibility of a native-iron MAD experiment,
and I'm not very good at math.

thanks,
eab