Re: [ccp4bb] Problem with making PDB from Coot

2012-07-24 Thread Remy Loris
Seconday structure assignement by Pymol is poor and unreliable to say the least. This behavior is very common. Best is to assign secondary structure using other software and then tell Pymol explicitely from where to where the starnds and helices run Remy Loris Vriej universiteit Brussel On

Re: [ccp4bb] Problem with making PDB from Coot

2012-07-24 Thread Joel Tyndall
You should type Dss into pymol and this will assign more appropriate secondary structure From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of meisam nosrati Sent: Tuesday, 24 July 2012 9:47 a.m. To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] Problem with making PDB from Coot

Re: [ccp4bb] Improvement in crystal quality

2012-07-24 Thread Frank von Delft
4Mb attachments, posted to a mailing list NOT COOL. On 24/07/2012 14:40, Niks wrote: Dear All, I am trying to crystallize a recombinant dehydrogenase protein. Got five hits in PEG ION Screen from Hamptons (20% PEG 3350 with 0.2M Sodium Acetate, 0.2M Potassium acetate, 0.2M ammonium

Re: [ccp4bb] Question about weird diffraction map

2012-07-24 Thread Matthew Franklin
Hi Bernhard - Having the spots in regular lines indicates that this is a single crystal diffraction pattern (to a first approximation). I have seen ice rings which contain a few strong spots, probably from microcrystals of ice, but I haven't yet seen ice diffraction that shows a lattice of

[ccp4bb] 2D-bar code scanner to read Hampton pins barcodes

2012-07-24 Thread Pietro Roversi
Dear all, I am looking into a 2D-bar code scanner to read Hampton pins barcodes. Something we can plug directly to any computer running Windows, Mac or Linux, via a supplied USB cable, and feed the barcodes into Excel. Does anybody know a cheaper alternative to the FOCUS MS-1690-38? Grazie,

[ccp4bb] Refmac: ADP is non-positive

2012-07-24 Thread wtempel
CCP4ers, a log file from Refmac_5.7.0027 presents me with this line: fromLog Problem with the ADP of the atom N A 3 ADP is non-positive -1.7740907E+35 /fromLog I did not explicitely refine ADPs or TLS. Should I modify my model when I encounter such a message? If yes, does the

Re: [ccp4bb] Question on stereo monitor: LG D2342P-PN

2012-07-24 Thread William G. Scott
Dear Zhijie: I saw this for under $300 at Amazon's Showroom and wondered the same thing. I can verify that the LG TV will work with coot, etc., as long as you turn OFF all stereographic processing and allow the software to do the work. There is an extremely detailed review of this at

Re: [ccp4bb] Improvement in crystal quality

2012-07-24 Thread Kelly Daughtry
The diffraction you see is probably not the best diffraction you could obtain from these crystals. I have found long thin needles are very susceptible to manipulation. I would highly recommend seeding (I like the Hampton Seed Bead personally,

Re: [ccp4bb] Improvement in crystal quality

2012-07-24 Thread Herman . Schreuder
Dear Nishant, To me, the diffraction looks like powder diffraction from a salt. In your case, I would look at the protein buffer to see if there are components present (phosphate, detergent etc.) which might be prone to form crystals on their own and see if you can find a minimal buffer where

Re: [ccp4bb] Refmac: ADP is non-positive

2012-07-24 Thread Ethan Merritt
On Tuesday, 24 July 2012, wtempel wrote: CCP4ers, a log file from Refmac_5.7.0027 presents me with this line: fromLog Problem with the ADP of the atom N A 3 ADP is non-positive -1.7740907E+35 /fromLog I did not explicitely refine ADPs or TLS. Should I modify my model

Re: [ccp4bb] Question about weird diffraction map

2012-07-24 Thread Bernhard Rupp (Hofkristallrat a.D.)
Hmmm..I just fail to see 'lines' in that diffraction map. I see spots along something that could be segments of diffraction rings, i.e. a number of these crystals in some clustered random orientations, similar to ice as you mention. I also wonder how there could be true diffraction 'lines': If it

[ccp4bb] Fwd: request for reprint

2012-07-24 Thread Jacqueline Vitali
Dear Colleagues, Does anyone have access to this article? It is not in my library and they cannot find it via interlibrary loan. I know the limitations and that it is best not to ask papers via the newsgroup but I have even tried to ask the author for a reprint and my email was returned to me.

[ccp4bb] Refmac: ADP is non-positive

2012-07-24 Thread wtempel
There are atom records for C, O and CA (B-factors 42, 43, 40A**2, respectively), but not for N, as density tapers off going to the amino terminus (well, without the amino in this case). Residue 3 is the lowest-numbered residue in its chain. B-factors of N, CA of residue 4 are 38, 33A**2,

[ccp4bb] How to identify unknow heavy atom??

2012-07-24 Thread Haytham Wahba
1- if i have anomalous peak of unknown heavy atom, How can i identify this heavy atom in general. (different methods)     2- in my case, i see anomalous peak in heavy atom binding site (without any soaking). preliminary i did mass spec. i got Zn++ and Cu, How can i know which one give the

Re: [ccp4bb] How to identify unknow heavy atom??

2012-07-24 Thread Nat Echols
On Tue, Jul 24, 2012 at 10:14 AM, Haytham Wahba haytham_wa...@yahoo.com wrote: 1- if i have anomalous peak of unknown heavy atom, How can i identify this heavy atom in general. (different methods) 2- in my case, i see anomalous peak in heavy atom binding site (without any soaking).

Re: [ccp4bb] How to identify unknow heavy atom??

2012-07-24 Thread Ethan Merritt
On Tuesday, July 24, 2012 10:22:18 am Nat Echols wrote: On Tue, Jul 24, 2012 at 10:14 AM, Haytham Wahba haytham_wa...@yahoo.com wrote: 1- if i have anomalous peak of unknown heavy atom, How can i identify this heavy atom in general. (different methods) 2- in my case, i see anomalous

Re: [ccp4bb] How to identify unknow heavy atom??

2012-07-24 Thread Nat Echols
On Tue, Jul 24, 2012 at 10:33 AM, Ethan Merritt merr...@u.washington.edu wrote: As to the home source - no. Neither Cu nor Zn has appreciable anomalous signal when excited with a Cu K-alpha home source. http://www.bmsc.washington.edu/scatter An element's emission edge (Cu K-alpha in this

Re: [ccp4bb] How to identify unknow heavy atom??

2012-07-24 Thread Roberts, Sue A - (suer)
Hello Actually, if the home source uses a copper tube, neither copper nor zinc have much of an anomalous signal at that wavelength (the energy is below the absorption edge for both). The best way is to check the location of the absorption edge at the synchrotron. Cu+ and Cu++ can be

Re: [ccp4bb] How to identify unknow heavy atom??

2012-07-24 Thread Jacob Keller
Perhaps also exafs should be mentioned--I believe the various ion species, redox states, and even binding geometry can be determined. JPK On Tue, Jul 24, 2012 at 12:37 PM, Roberts, Sue A - (suer) s...@email.arizona.edu wrote: Hello Actually, if the home source uses a copper tube, neither

Re: [ccp4bb] How to identify unknow heavy atom??

2012-07-24 Thread James Austin
Sent using BlackBerry® from Orange -Original Message- From: Jacob Keller j-kell...@fsm.northwestern.edu Sender: CCP4 bulletin board CCP4BB@JISCMAIL.AC.UK Date: Tue, 24 Jul 2012 12:55:31 To: CCP4BB@JISCMAIL.AC.UK Reply-To: Jacob Keller j-kell...@fsm.northwestern.edu Subject: Re: [ccp4bb]

Re: [ccp4bb] How to identify unknow heavy atom??

2012-07-24 Thread Jacob Keller
I think it's done on a crystal itself, but others who know better than I can comment. JPK On Tue, Jul 24, 2012 at 1:02 PM, Theresa Hsu theresah...@live.com wrote: Does EXAFS requires same amount of samples as ICP-MS/ICP-AES? Theresa On Tue, 24 Jul 2012 12:55:31 -0500, Jacob Keller

Re: [ccp4bb] How to identify unknow heavy atom??

2012-07-24 Thread Marco Mazzorana
Dear Haytham, may I address your points (although some nice hints have already come from previous replies) 1- if i have anomalous peak of unknown heavy atom, How can i identify this heavy atom in general. (different methods) To see anomalous peak I guess you have done the experiment at a

Re: [ccp4bb] How to identify unknow heavy atom??

2012-07-24 Thread Frank Murphy
Dear Haytham, It should be relatively simple (and quick) to determine the metal in your sample employing either crystallized sample or solution using X-ray fluorescence (http://en.wikipedia.org/wiki/X-ray_fluorescence) at any beamline with a silicon drift detector