Re: [ccp4bb] [QUAR] Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-16 Thread Kay Diederichs
Am 20:59, schrieb James Holton: ... The loss of the 1/r^2 term arises because diffraction from a crystal is "compressed" into very sharp peaks. That is, as the crystal gets larger, the interference fringes (spots) get smaller, but the total number of scattered photons must remain constant. The p

Re: [ccp4bb] [QUAR] Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-15 Thread James Holton
Actually, people forget the 1/r term because it is gone by the end of Chapter 6 of Woolfson. Yes, it is true that, for the single "reference electron" the scattered intensity falls off with the inverse square law of distance (r) and, hence, the amplitude falls off with 1/r. However, the units

Re: [ccp4bb] [QUAR] Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-14 Thread William G. Scott
On Oct 14, 2010, at 2:28 PM, Jacob Keller wrote: > I have always found this angle independence difficult. Why, if the anomalous > scattering is truly angle-independent, don't we just put the detector at 90 > or 180deg and solve the HA substructure by Patterson or direct methods using > the pure

Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-14 Thread William G. Scott
On Oct 14, 2010, at 2:31 PM, Tim Gruene wrote: > I would like to understand how the notion of a photon being scattered from all > electrons in the crystal lattice explains the observation that radiation > damage > is localised to the size of the beam so that we can move the crystal along and > sh

Re: [ccp4bb] [QUAR] Re: [ccp4bb] embarrassingly simple MAD phasing question (another) - Counting statistics

2010-10-14 Thread Felix Frolow
It is mostly because in the higher angles intensity of the reflection is lower, precision is lower and anomalous signal is washed out by counting statistics. For very well diffracting test crystals anomalous signal is MEASURABLE to very high resolution providing good enough I/sigma(I) is generate

Re: [ccp4bb] [QUAR] Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-14 Thread Ethan Merritt
On Thursday, October 14, 2010 02:28:26 pm Jacob Keller wrote: > I have always found this angle independence difficult. Why, if the anomalous > scattering is truly angle-independent, don't we just put the detector at 90 > or 180deg and solve the HA substructure by Patterson or direct methods using

Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-14 Thread Ed Pozharski
On Thu, 2010-10-14 at 23:31 +0200, Tim Gruene wrote: > you observe that each photon decides on exactly one slit > that it goes through. That is if you observe which slit it goes through. -- "I'd jump in myself, if I weren't so good at whistling." Julian, King of L

Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-14 Thread Ed Pozharski
On Thu, 2010-10-14 at 23:31 +0200, Tim Gruene wrote: > I would like to understand how the notion of a photon being scattered > from all > electrons in the crystal lattice explains the observation that > radiation damage > is localised to the size of the beam so that we can move the crystal > along

Re: [ccp4bb] [QUAR] Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-14 Thread Tim Gruene
On Thu, Oct 14, 2010 at 04:28:26PM -0500, Jacob Keller wrote: > I have always found this angle independence difficult. Why, if the anomalous > scattering is truly angle-independent, don't we just put the detector at 90 > or 180deg and solve the HA substructure by Patterson or direct methods using

Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-14 Thread Tim Gruene
Good evening citizens and non-citizens, On Thu, Oct 14, 2010 at 08:21:19AM -0700, William G. Scott wrote: > On Oct 14, 2010, at 7:40 AM, Ed Pozharski wrote: > > > On Thu, 2010-10-14 at 08:41 +0200, Tim Gruene wrote: > >> This sounds as though you are saying that a single photon interacts > >> wit

Re: [ccp4bb] [QUAR] Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-14 Thread Jacob Keller
I have always found this angle independence difficult. Why, if the anomalous scattering is truly angle-independent, don't we just put the detector at 90 or 180deg and solve the HA substructure by Patterson or direct methods using the pure anomalous scattering intensities? Or why don't we see pur

Re: [ccp4bb] [QUAR] Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-14 Thread Ethan Merritt
On Thursday, October 14, 2010 01:18:04 pm Bart Hazes wrote: > > On 10-10-14 01:34 PM, Ethan Merritt wrote: > > > ... > > The contribution from normal scattering, f0, is strong at low resolution > but becomes weaker as the scattering angle increases. > The contribution from anomalous scatte

Re: [ccp4bb] [QUAR] Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-14 Thread Bart Hazes
On 10-10-14 01:34 PM, Ethan Merritt wrote: ... The contribution from normal scattering, f0, is strong at low resolution but becomes weaker as the scattering angle increases. The contribution from anomalous scattering, f' + f", is constant at all scattering angles. ... My simple

Re: [ccp4bb] [QUAR] Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-14 Thread Ethan Merritt
movie, > >>>> which I have placed here: > >>>> > >>>> http://bl831.als.lbl.gov/~jamesh/nearBragg/near2far.html > >>>> > >>>> -James Holton > >>>> MAD Scientist > >>>> > >>>&g

Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-14 Thread Ethan Merritt
>>> or whatever else? Since I have no access to f000 experimentally, > >>> isn't > >>> it strange to define its phase as 0 rather than some other > >>> reflection? > >>> > >>> JPK > >>> > >>> On Wed, Oct

Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-14 Thread William G. Scott
On Oct 14, 2010, at 7:40 AM, Ed Pozharski wrote: > On Thu, 2010-10-14 at 08:41 +0200, Tim Gruene wrote: >> This sounds as though you are saying that a single photon interacts >> with several >> electrons to give rise to a reflection. > > Not only with several - it shouldn't be much of an exagger

Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-14 Thread Lijun Liu
the origin? = No, it is a real one, detectable but not measurable. Lijun Jacob Keller - Original Message - From: "William Scott" To: Sent: Wednesday, October 13, 2010 3:58 PM Subject: [ccp4bb] Summary : [ccp4bb] embarrassingly simple MAD phasing question Thanks for the o

Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-14 Thread Bart Hazes
reflection? -Is it used in the Fourier synthesis of the electron density map, and if so, do we just guess its amplitude? JPK - Original Message - From: "Dale Tronrud" To: Sent: Thursday, October 14, 2010 11:28 AM Subject: Re: [ccp4bb] embarrassingly simple MAD phasin

Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-14 Thread Jacob Keller
To: Sent: Thursday, October 14, 2010 11:28 AM Subject: Re: [ccp4bb] embarrassingly simple MAD phasing question (another) Just to throw a monkey wrench in here (and not really relevant to the original question)... I've understood that, just as the real part of F(000) is the sum of

Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-14 Thread Dale Tronrud
t; a long >>> time what is the reference phase for reflections? I.e. a given phase >>> of say >>> 45deg is 45deg relative to what? >>> >>> = >>> Relative to a defined 0. >>> >>> Is it the centrosymmetric phases? >>

Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-14 Thread Ed Pozharski
On Thu, 2010-10-14 at 08:41 +0200, Tim Gruene wrote: > This sounds as though you are saying that a single photon interacts > with several > electrons to give rise to a reflection. Not only with several - it shouldn't be much of an exaggeration to say that the photon senses all the electrons in th

Re: [ccp4bb] embarrassingly simple MAD phasing question

2010-10-14 Thread Ian Tickle
is already vertical, relative to the real part of Fa (in red), i.e. the >> > blue vector is always vertical to the red vector in this picture (and >> > counter-clockwise). >> > >> > Yong >> > >> > >> > >> > >> > William Scott >

Re: [ccp4bb] embarrassingly simple MAD phasing question

2010-10-14 Thread Tim Gruene
e). > > > > Yong > > > > > > > > > > William Scott > > Sent by: CCP4 bulletin board > > 10/13/2010 01:48 PM > > Please respond to > > William Scott > > > > > > To > > CCP4BB@JISCMAIL.AC.UK > > cc

Re: [ccp4bb] embarrassingly simple MAD phasing question

2010-10-14 Thread Ian Tickle
ent by: CCP4 bulletin board > 10/13/2010 01:48 PM > Please respond to > William Scott > > > To > CCP4BB@JISCMAIL.AC.UK > cc > > Subject > [ccp4bb] embarrassingly simple MAD phasing question > > > > > > > Hi Citizens: > > Try not

Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-13 Thread Tim Gruene
Hi Bernhard, On Wed, Oct 13, 2010 at 08:07:04PM -0700, Bernhard Rupp wrote: [...] > BR > > PS: Just in case it might come up - there is NO destructive interference > between F000 and direct beam - the required coherence that leads to > extinction/summation of 'partial waves' is limited to a sing

Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-13 Thread James Holton
= No, it is a real one, detectable but not measurable. Lijun Jacob Keller - Original Message ----- From: "William Scott" To: Sent: Wednesday, October 13, 2010 3:58 PM Subject: [ccp4bb] Summary : [ccp4bb] embarrassingly simple MAD phasing question Thanks for the overwhelm

Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-13 Thread Lijun Liu
hat of F(000). Or a theoretical wave from the origin? = No, it is a real one, detectable but not measurable. Lijun Jacob Keller - Original Message - From: "William Scott" To: Sent: Wednesday, October 13, 2010 3:58 PM Subject: [ccp4bb] Summary : [ccp4bb] embarrassingly

Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-13 Thread Bernhard Rupp
> Does f000 mean the direct beam? Having a hard time imagining such a miller index or the corresponding planes... No, F000 is NOT the direct beam. I may not have made that clear enough in some of my drawings and captions, and it will be emphasized in the second printing/ebook. There is in fact sc

Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-13 Thread Jacob Keller
wave from the origin? > > = > No, it is a real one, detectable but not measurable. > Lijun > > > Jacob Keller > > - Original Message - > From: "William Scott" > To: > Sent: Wednesday, October 13, 2010 3:58 PM > Subject: [ccp4bb] Summar

Re: [ccp4bb] Summary : [ccp4bb] embarrassingly simple MAD phasing question

2010-10-13 Thread William G. Scott
On Oct 13, 2010, at 3:09 PM, Tim Gruene wrote: > Dear Bill, > > The discussion is becoming complicated because of the mixing of notations. > There is a theory or model which describes the atomic scattering factor as >f = f0 + f' +if" > from which the structure factor is calculated. That right

Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-13 Thread Lijun Liu
b] Summary : [ccp4bb] embarrassingly simple MAD phasing question Thanks for the overwhelming response. I think I probably didn't phrase the question quite right, but I pieced together an answer to the question I wanted to ask, which hopefully is right. On Oct 13, 2010, at 1:14 PM, SHEPAR

Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-13 Thread James Holton
gt; To: > Sent: Wednesday, October 13, 2010 3:58 PM > Subject: [ccp4bb] Summary : [ccp4bb] embarrassingly simple MAD phasing > question > > > Thanks for the overwhelming response. I think I probably didn't phrase the > question quite right, but I pieced together an answe

Re: [ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-13 Thread William G. Scott
On Oct 13, 2010, at 4:21 PM, Jacob Keller wrote: > While we are on embarrassingly simple questions, I have wondered for a long > time what is the reference phase for reflections? I.e. a given phase of say > 45deg is 45deg relative to what? Is it the centrosymmetric phases? Or a > theoretical wav

[ccp4bb] embarrassingly simple MAD phasing question (another)

2010-10-13 Thread Jacob Keller
Message - From: "William Scott" To: Sent: Wednesday, October 13, 2010 3:58 PM Subject: [ccp4bb] Summary : [ccp4bb] embarrassingly simple MAD phasing question Thanks for the overwhelming response. I think I probably didn't phrase the question quite right, but I pieced togeth

Re: [ccp4bb] Summary : [ccp4bb] embarrassingly simple MAD phasing question

2010-10-13 Thread Lijun Liu
Bill, If I understand you correctly, the problem turns to be understanding coordinate system. The coordinate system in the plot in your original email is not a complex one but a polar coordinate system [|F| and phase (polar angle)]. In order to add the contribution of an atom with anomal

Re: [ccp4bb] Summary : [ccp4bb] embarrassingly simple MAD phasing question

2010-10-13 Thread Tim Gruene
Dear Bill, The discussion is becoming complicated because of the mixing of notations. There is a theory or model which describes the atomic scattering factor as f = f0 + f' +if" from which the structure factor is calculated. That right angle that you see in the picture you sent us with that li

[ccp4bb] Summary : [ccp4bb] embarrassingly simple MAD phasing question

2010-10-13 Thread William Scott
Thanks for the overwhelming response. I think I probably didn't phrase the question quite right, but I pieced together an answer to the question I wanted to ask, which hopefully is right. On Oct 13, 2010, at 1:14 PM, SHEPARD William wrote: > It is very simple, the structure factor for the ano

Re: [ccp4bb] embarrassingly simple MAD phasing question

2010-10-13 Thread Yong Y Wang
@JISCMAIL.AC.UK cc Subject [ccp4bb] embarrassingly simple MAD phasing question Hi Citizens: Try not to laugh. I have an embarrassingly simple MAD phasing question: Why is it that F" in this picture isn't required to be vertical (purely imaginary)? http://www.doe-mbi.ucla.edu/~sawaya

Re: [ccp4bb] embarrassingly simple MAD phasing question

2010-10-13 Thread Jacob Keller
an one, I guess!)? Jacob - Original Message - From: "William Scott" To: Sent: Wednesday, October 13, 2010 12:48 PM Subject: [ccp4bb] embarrassingly simple MAD phasing question Hi Citizens: Try not to laugh. I have an embarrassingly simple MAD phasing question: Why is i

Re: [ccp4bb] embarrassingly simple MAD phasing question

2010-10-13 Thread Daniel Anderson
The Fa" vector is always a 90 degree left turn from the Fa vector. For a centrosymmetric heavy atom substructure such as 1 mercury site in P21, the Fa" vector would point straight up or down. hope that helps, Citizen Dan William Scott wrote: Hi Citizens: Try not to laugh. I have an embar

Re: [ccp4bb] embarrassingly simple MAD phasing question

2010-10-13 Thread Tim Gruene
Hi Bill, the picture does not show Fa" (as a vector), but the vector addition Fp+Fa+iFa" (it might be a naming convention of the picture to write Fa" instead of iFa", but that's a matter of taste really). Furthermore Fa" has the same phase as Fa plus the contribution of i, which corresponds to th

Re: [ccp4bb] embarrassingly simple MAD phasing question

2010-10-13 Thread Bernhard Rupp
CP4 bulletin board [mailto:ccp...@jiscmail.ac.uk] On Behalf Of William Scott Sent: Wednesday, October 13, 2010 10:48 AM To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] embarrassingly simple MAD phasing question Hi Citizens: Try not to laugh. I have an embarrassingly simple MAD phasing question: Why

[ccp4bb] embarrassingly simple MAD phasing question

2010-10-13 Thread William Scott
Hi Citizens: Try not to laugh. I have an embarrassingly simple MAD phasing question: Why is it that F" in this picture isn't required to be vertical (purely imaginary)? http://www.doe-mbi.ucla.edu/~sawaya/tutorials/Phasing/phase.gif (Similarly in the Harker diagram of the intersection of phas