Re: [ccp4bb] Fun Question - Is multiple isomorphous replacement an obsolete technique?

2012-06-06 Thread Bernhard Rupp (Hofkristallrat a.D.)
Given Cu, yes, the five M edges between 2.3keV and 3.6keV contribute a continuum transition signal of the 8e- you initially referred to. -Original Message- From: Jacob Keller [mailto:j-kell...@fsm.northwestern.edu] Sent: Wednesday, June 06, 2012 12:35 PM To: b...@hofkristallamt.org Cc:

Re: [ccp4bb] to determine missing atoms and residues in a PDB file

2012-05-30 Thread Bernhard Rupp (Hofkristallrat a.D.)
I do not seem to understand the meaning of ‘fixing’. Fixing something can mean a) repairing it, implying that something was broken or amiss. Lack of experimental information expressed as omission of atoms is not something that needs fixing. b) keeping it constant. Like in having

Re: [ccp4bb] Covert Structure Factor to mtz

2012-05-17 Thread Bernhard Rupp (Hofkristallrat a.D.)
It would be desirable to actually HAVE the cell information in the cif file, if simply for assuring/checking consistency between model and data. Maybe something for the PDB to contemplate BR -Original Message- From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of

Re: [ccp4bb] high temp factor in coot!

2012-04-21 Thread Bernhard Rupp
Don't worry. High B-factor just means that the probability of the atoms being at the specified coordinate position is low, for whatever reason. In most cases this is completely normal and often indicative of solvent exposed surface residues, and a look at the electron density will show whether

Re: [ccp4bb] Disorder or poor phases?

2012-04-11 Thread Bernhard Rupp
with Mozilla - http://enigmail.mozdev.org/ iD8DBQFPhFP3UxlJ7aRr7hoRAj4HAKDpHCsN+tBKhDAcOYmIe5c58ThG+gCeMujG pAJxRNuJHE4+oFRPSYx4bnc= =s3uw -END PGP SIGNATURE- -- - Bernhard Rupp (Hofkristallrat a. D) 001 (925) 209-7429 +43 (676

[ccp4bb] [OT] to CCP admin - CCP14 - who's in charge?

2012-04-08 Thread Bernhard Rupp (Hofkristallrat a.D.)
Dear CCPx administrators: I just notice that on /www.ccp14.ac.uk/ccp/web-mirrors/llnlrupp/cvs/Rupp/rupp.html a deprecated web page from the early 2000s (!) that causes confusion exists on a mirror of the LLNL site dead since 2005. I cannot find a responsible contact for CCP14 since Lachlan's

Re: [ccp4bb] very informative - Trends in Data Fabrication

2012-04-08 Thread Bernhard Rupp (Hofkristallrat a.D.)
You never know when a forgotten slip of the mouse when using AutoDep ten years ago will come back to haunt you. On the paper James refers to and found the data, added mystery was that the postdoc who may have slipped disappeared w/o much of trace and the PI died. Dan was the only survivor. Still

[ccp4bb] Refmac executables - win vs linux in RHEL VM

2012-04-07 Thread Bernhard Rupp (Hofkristallrat a.D.)
that address space is the issue here if they are. Maybe the paranoia-checkers in windows slow everything down although I did not see any resources overwhelmed... Best regards, BR - Bernhard Rupp 001 (925) 209-7429 +43 (676) 571-0536 b

Re: [ccp4bb] very informative - Trends in Data Fabrication

2012-04-05 Thread Bernhard Rupp (Hofkristallrat a.D.)
I also don't really worry about the images as a primary means of fraud prevention, although such may be a useful side effect. These cases are spectacular but so rare that it indeed would not primarily justify the effort. That it can be a useful political instrument to make that argument and get

Re: [ccp4bb] very informative - Trends in Data Fabrication

2012-04-05 Thread Bernhard Rupp (Hofkristallrat a.D.)
Ojweh c) Discarding your primary data is generally considered bad form... Agreed, but it is a big burden on labs to maintain archives of their raw data indefinitely. Even IRS allows to discard them after some time. But you DO have to file in the first place, right? How long to keep is an

[ccp4bb] arp_waters still available?

2012-04-04 Thread Bernhard Rupp (Hofkristallrat a.D.)
, BR - Bernhard Rupp 001 (925) 209-7429 +43 (676) 571-0536 b...@ruppweb.org hofkristall...@gmail.com http://www.ruppweb.org/ - No animals were hurt

Re: [ccp4bb] Who is using 64-bit Linux?

2012-04-03 Thread Bernhard Rupp (Hofkristallrat a.D.)
I have RHEL62-64 in a win 7-64 8GB desktop VMware installation. CCP4, ccp4i, coot, and shelxcde beta executables run fine. There were issues with the coot package installation due to unresolved dependencies and my ignorance thereof, but I think a working RHEL62-64 compatible package is available

Re: [ccp4bb] very informative - Trends in Data Fabrication

2012-04-03 Thread Bernhard Rupp (Hofkristallrat a.D.)
Orcus, if you put yourself persistently into the face of guys who play hard, you need to learn to take a few hits and shake it off. Maybe a little retrospection on why your postings might perhaps possibly maybe perceived as somewhat self-promoting and ungracious could be helpful. The

Re: [ccp4bb] very uninformative

2012-04-03 Thread Bernhard Rupp (Hofkristallrat a.D.)
Subject: Re: [ccp4bb] very informative - Trends in Data Fabrication Thanks of your education. I got it. By the way, what does Orcus mean here? Regards, Kevin On Tue, Apr 3, 2012 at 5:11 PM, Bernhard Rupp (Hofkristallrat a.D.) hofkristall...@gmail.com wrote:

Re: [ccp4bb] one datum many data? [was Re: [ccp4bb] very informative - Trends in Data Fabrication]

2012-04-02 Thread Bernhard Rupp (Hofkristallrat a.D.)
Guys, http://www.youtube.com/watch?v=CobZuaPMQHw second 9 in this 22 sec video -Original Message- From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Gerard DVD Kleywegt Sent: Monday, April 02, 2012 8:04 AM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] one

Re: [ccp4bb] very informative - Trends in Data Fabrication

2012-04-02 Thread Bernhard Rupp (Hofkristallrat a.D.)
[mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Bernhard Rupp (Hofkristallrat a.D.) Sent: Sunday, April 01, 2012 06:06 To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] very informative - Trends in Data Fabrication Hofkristallrat außer Dienst, is written as Bernhard - unless you are referring to some other

Re: [ccp4bb] Requested: Three-Day Data Fabrication Workshop

2012-04-02 Thread Bernhard Rupp (Hofkristallrat a.D.)
in a collaboration? Maybe you could just put a link on your page? JPK ==Original message text=== On Fri, 17 Aug 2007 3:24:45 pm CDT Bernhard Rupp wrote: The PDB is missing a business opportunity. If authors pay 1000s of dollars for publication in high impact journals, they might as well

Re: [ccp4bb] very informative - Trends in Data Fabrication

2012-04-01 Thread Bernhard Rupp (Hofkristallrat a.D.)
orcus impudens From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Kendall Nettles Sent: Sunday, April 01, 2012 1:28 PM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] very informative - Trends in Data Fabrication What is the single Latin word for troll? Kendall On

Re: [ccp4bb] very informative - Trends in Data Fabrication

2012-03-31 Thread Bernhard Rupp (Hofkristallrat a.D.)
Hi Fellow BBers, I wish to point out that a) this is not an April fool’s joke, b) but on the other hand it shows (a little buried in the recommendations, and misspelled AFTER proofing) that people who properly do catalogue and preserve images actually can fix deposition errors

Re: [ccp4bb] very informative - Trends in Data Fabrication

2012-03-31 Thread Bernhard Rupp (Hofkristallrat a.D.)
This is an unresolved problem, and no real satisfactory solution exists, because the underlying reasons for zero occupancy can be different. For people who understand this and look at electron density, it is not a problem. For users who rely on some graphics program displaying only atom

Re: [ccp4bb] very informative - Trends in Data Fabrication

2012-03-31 Thread Bernhard Rupp (Hofkristallrat a.D.)
Hofkristallrat außer Dienst, is written as Bernhard - unless you are referring to some other guy with a french name Bernard. As one may extrapolate given my recent paper, I have been called names a lot worse…. Ø And the book indeed is a bible of xtallography. Enough of this - it

Re: [ccp4bb] very informative - Trends in Data Fabrication

2012-03-31 Thread Bernhard Rupp (Hofkristallrat a.D.)
Btw, Table 1 would have fooled me as referee. Not if the bulk solvent parameters would be reported or validated. See recommendations. Best, BR

Re: [ccp4bb] REFMAC5 residues with bad geometry

2012-03-27 Thread Bernhard Rupp (Hofkristallrat a.D.)
phenix.refine allows any number of alternate conformers. Hmm. quoting our old friends from the validation circuit: Where freedom is given, liberties will be taken BR

Re: [ccp4bb] Refining Against Reflections?

2012-03-19 Thread Bernhard Rupp (Hofkristallrat a.D.)
As you observe, radiation damage is local, but the effect is - to different extent - on all Fs i.e. global (all atoms and their damage contribute to each hkl). So one would need additional local parameters (reducing N/P) if you want to address it as such, your use of occupancy is an example (even

Re: [ccp4bb] Matthews coeff. from model

2012-03-12 Thread Bernhard Rupp (Hofkristallrat a.D.)
I can't imagine the results would be very different for protein-DNA vs. protein-RNA. The reason protein-nucleic acids is an extra category in mattprob is largely due to poorer statistics resulting from limited sample size and hence no reliable resolution dependence can be computed. In

Re: [ccp4bb] Water

2012-03-07 Thread Bernhard Rupp (Hofkristallrat a.D.)
Ø Some of these 'water' have more than 4 contacts, I would consider them as 'false'. How about bifurcated hydrogen bonds? BR

Re: [ccp4bb] Desalting columns

2012-02-27 Thread Bernhard Rupp (Hofkristallrat a.D.)
Why, in the first place, do you feel an urge to concentrate your protein above 3 mg/ml ? For crystallization, the concentration needs to be a) high enough to achieve supersaturation, meaning close enough to the maximum solubility in a given buffer so that the precipitant can drive the

Re: [ccp4bb] Desalting columns

2012-02-27 Thread Bernhard Rupp (Hofkristallrat a.D.)
Ø in 2004. Of the 1000 entries that listed [protein], 46 proteins were crystallized below 3.1 mg/ml. That is not necessarily the success rate for low concentrations, which we actually would like to have. We would need negatives for 3 for to give a correct answer. I guess even occurrence

Re: [ccp4bb] Aggregated protein for crystallization

2012-02-22 Thread Bernhard Rupp (Hofkristallrat a.D.)
You might get lucky by setting up crystallization plates, but chances are you won't get very useful information from them, especially if your aggregated protein is soluble. I seem to fail to understand how crystallization plates would give information in the not-special case of protein

Re: [ccp4bb] Aggregated protein for crystallization

2012-02-21 Thread Bernhard Rupp (Hofkristallrat a.D.)
Well, depends on what 'aggregated' really means. If it implies reasonably weak oligomerization interaction - and it might not be too strong given that the oligomers remain soluble - a chaotropic crystallization agent (on the extreme end certain high salts, consult Hofmeister for chaotropicity)

Re: [ccp4bb] Bond Length Outliers (correction)

2012-02-16 Thread Bernhard Rupp (Hofkristallrat a.D.)
Btw, re other sources of deviation: Molprobity does not report geometry deviations beyond CB. The RUN500 command from CCP4i does. BR -Original Message- From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Dale Tronrud Sent: Thursday, February 16, 2012 10:56 AM To:

Re: [ccp4bb] Choice of wavelength

2012-02-13 Thread Bernhard Rupp (Hofkristallrat a.D.)
For MIR, you also need to weigh your options. If you want to use anomalous signal for SIRAS/MIRAS, you may want to be above the most prominent or at least a useful edge of your HA. On the other hand, being above an HA edge increases you chance of serious radiation damage. Sometimes you may need

Re: [ccp4bb] problem with coot install

2012-02-13 Thread Bernhard Rupp (Hofkristallrat a.D.)
It might be worthwhile to follow the thread of similar problems on the coot mailing list and a generic solution on the coot-wiki, like http://strucbio.biologie.uni-konstanz.de/ccp4wiki/index.php/Coot#Example:_in stalling_a_64bit_nightly_CentOS5_binary_build_on_64bit_SL6.1 BR -Original

Re: [ccp4bb] Molecular Transform Superimposed on a Dataset

2012-02-12 Thread Bernhard Rupp (Hofkristallrat a.D.)
), the real part is always centrosymmetric, while the complex (phase) part is not. Probably needs some tweaking to be really useful for presentation purpose. BR -Original Message- From: Bernhard Rupp (Hofkristallrat a.D.) [mailto:hofkristall...@gmail.com] Sent: Friday, January 06, 2012

Re: [ccp4bb] B_sol from EDS

2012-01-30 Thread Bernhard Rupp (Hofkristallrat a.D.)
, Jan 30, 2012 at 11:10 AM, Bernhard Rupp (Hofkristallrat a.D.) hofkristall...@gmail.com wrote: Dear All, when I plot bulk solvent B and K extracted from EDS, an improbable and bimodal distribution appears. In the B_sol vs k_sol PDF a sharp line of values with B-sol of 70 appears (B-axis left

Re: [ccp4bb] MAD

2012-01-29 Thread Bernhard Rupp (Hofkristallrat a.D.)
For the history buffs and crystallographers needing some RR and chill-out, an interesting historic fiction read about the era of Newton and Leibnitz and the foundation of the Royal Society is the Baroque cycle by Neil Stevenson. http://en.wikipedia.org/wiki/The_Baroque_Cycle Cryptonomicon,

[ccp4bb] CCP4 win dev

2012-01-26 Thread Bernhard Rupp (Hofkristallrat a.D.)
- Bernhard Rupp 001 (925) 209-7429 +43 (676) 571-0536 b...@ruppweb.org b...@hofkristallamt.org http://www.ruppweb.org/ - No animals were hurt or killed during the production of this email. -

Re: [ccp4bb] on the electronic density of several maps

2012-01-13 Thread Bernhard Rupp (Hofkristallrat a.D.)
You might want to look at some images of side chain electron density. http://www.ruppweb.org/garland/gallery/Ch2/index_2.htm BR From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Dialing Pretty Sent: Friday, January 13, 2012 2:22 PM To: CCP4BB@JISCMAIL.AC.UK

[ccp4bb] NMR review

2012-01-12 Thread Bernhard Rupp (Hofkristallrat a.D.)
Dear All, I read an interesting statement in an NMR review: regions of a protein or DNA ⁄ RNA molecule that are flexible in the crystal do not provide coherent X-ray scattering and hence do not contribute to the final electron density map. Thus, for all intents and purposes, they can

Re: [ccp4bb] NMR review

2012-01-12 Thread Bernhard Rupp (Hofkristallrat a.D.)
] NMR review Dear Bernhard, Am 12.01.12 10:30, schrieb Bernhard Rupp (Hofkristallrat a.D.): Dear All, I read an interesting statement in an NMR review: regions of a protein or DNA / RNA molecule that are ?exible in the crystal do not provide coherent X-ray scattering and hence do

Re: [ccp4bb] Molecular Transform Superimposed on a Dataset

2012-01-06 Thread Bernhard Rupp (Hofkristallrat a.D.)
This may give some idea: Illustration of a molecule and its cosine transform: http://www.ruppweb.org/garland/gallery/Ch6/pages/Biomolecular_Crystallograph y_Fig_6-16.htm and sampled by lattice points http://www.ruppweb.org/garland/gallery/Ch6/pages/Biomolecular_Crystallograph

Re: [ccp4bb] refmac low resolution REMARK

2012-01-02 Thread Bernhard Rupp (Hofkristallrat a.D.)
So what's new? Alzheimer's and late night senile dementia :-) BR PS: nice site! -Original Message- From: Ian Tickle [mailto:ianj...@gmail.com] Sent: Monday, January 02, 2012 4:34 AM To: b...@hofkristallamt.org Cc: CCP4BB@jiscmail.ac.uk Subject: Re: [ccp4bb] refmac low resolution

[ccp4bb] refmac low resolution REMARK

2012-01-01 Thread Bernhard Rupp (Hofkristallrat a.D.)
! 6 NONE1.637.3 361 96.40 8.84 8.84 28.66 1.99 Q SIGFP I have noticed that other PDB/sf file sets (not mine) seem to be affected as well. Best regards, BR - Bernhard Rupp 001 (925) 209-7429 +43 (676) 571

Re: [ccp4bb] refmac Bsol

2011-12-30 Thread Bernhard Rupp (Hofkristallrat a.D.)
Dear Garib, thank you for the quick response despite (or because of) the holidays. I’ll try to summarize because I am not sure I understand yet, and it might be useful for all : Ø Partial structure mask bulk solvent parameters. Mask bulk solvent B value is in addition to protein B value.

[ccp4bb] refmac Bsol

2011-12-29 Thread Bernhard Rupp (Hofkristallrat a.D.)
) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 18.711 Explanation/intuition would be much appreciated. Best regards, BR - Bernhard Rupp 001 (925) 209-7429 +43 (676) 571-0536 hofkristall...@gmail.com b

[ccp4bb] cif_mmdic.lib

2011-12-28 Thread Bernhard Rupp (Hofkristallrat a.D.)
- Bernhard Rupp 001 (925) 209-7429 +43 (676) 571-0536 b...@ruppweb.org hofkristall...@gmail.com http://www.ruppweb.org/ - No animals were hurt or killed during the production of this email. -

[ccp4bb] OT: LN2 autofill

2011-12-21 Thread Bernhard Rupp (Hofkristallrat a.D.)
Hi Fellows, I am looking for some advice re LN2 autofill. I want to automatically refill an open special-use foam Dewar on the crystal harvesting robot from an unpressurized secondary storage Dewar. We found this system http://www.norhof.com/fillingexample.html and it seems to do what we need

Re: [ccp4bb] bias removal server

2011-12-20 Thread Bernhard Rupp (Hofkristallrat a.D.)
I am not sure this service is maintained anymore, but given that with automated model building pretty much the same can be achieved nowadays (pus benefit of a model), the ARP/wARP server in Hamburg is a well-working and up-to-date alternative. BR From: CCP4 bulletin board

[ccp4bb] Vote for Bill !

2011-12-01 Thread Bernhard Rupp (Hofkristallrat a.D.)
Hi Fellows, here is your chance to vote for a crystallographer in the People's Choice education program contest: http://us2.campaign-archive2.com/?u=3e43dd9d1724b97d2bc286881id=485f01c36b; e=76452e4682 Best regards, BR - Bernhard

Re: [ccp4bb] Movements of domains

2011-11-21 Thread Bernhard Rupp (Hofkristallrat a.D.)
If the difference in likelihood is quite small then you cannot distinguish between a RB shifted model and one w/o the shift and that shift must be insignificant (in a statistical sense.) If the likelihood is better when the shift is allowed then the shift is significant. That of course is

Re: [ccp4bb] weight matrix and R-FreeR gap optimization

2011-11-08 Thread Bernhard Rupp (Hofkristallrat a.D.)
What is your resolution? The gap is usually wider at lower resolution. Here a figure displaying distribution gap stats: http://www.ruppweb.org/garland/gallery/Ch12/pages/Biomolecular_Crystallograp hy_Fig_12-24.htm Cheers, BR -Original Message- From: CCP4 bulletin board

Re: [ccp4bb] MR - small coiled coil, 1.65A = 1.000 solutions, all of them wrong

2011-10-17 Thread Bernhard Rupp (Hofkristallrat a.D.)
If for example your presumed coil is differently bent than your search probe, overall rmsd is high and MR will likely fail. But maybe ARCIMBOLDO with helix fragments might do at 1.65A? George or Isabel will have a better answer. Good luck, BR PS: And may San Matheus de las Coefficientes listen

Re: [ccp4bb] IUCr committees, depositing images

2011-10-16 Thread Bernhard Rupp (Hofkristallrat a.D.)
Hi Fellows, I was attending the inaugural meeting of the Data Deposition Working Group in Madrid. They are aware of the various points raised, and a document/recommendation has been prepared that I assume will be soon made public (John?). Amount of data seems not an insurmountable technical

Re: [ccp4bb] IUCr committees, depositing images

2011-10-16 Thread Bernhard Rupp (Hofkristallrat a.D.)
in Phenix ? Jürgen On Oct 16, 2011, at 4:20 PM, Bernhard Rupp (Hofkristallrat a.D.) wrote: REPROCESS_PDB .. Jürgen Bosch Johns Hopkins University Bloomberg School of Public Health Department of Biochemistry Molecular Biology Johns Hopkins Malaria Research

Re: [ccp4bb] IUCr committees, depositing images

2011-10-16 Thread Bernhard Rupp (Hofkristallrat a.D.)
Ø Do you mean to reprocess determination of I and sig(I) from the diffraction images automatically??? Or just to get an access to the raw data? Reprocessing the images with the to-be-developed new software that will process the information in the data in full, and then using the

Re: [ccp4bb] IUCr committees, depositing images

2011-10-16 Thread Bernhard Rupp (Hofkristallrat a.D.)
Ø Not if you are interested in scattering that falls between reciprocal lattice maxima, or if you want to preserve the possibility of applying future data reduction packages. Yep, this is exactly what I expressed in my original statement: “diffuse solvent contributions, commensurate and

Re: [ccp4bb] EDS server

2011-09-02 Thread Bernhard Rupp (Hofkristallrat a.D.)
it will be before we all travel to work with jetpacks or flying cars http://www.popularmechanics.com/science/4247253 Thunderbolt Aerosystems, based in California, plans to start selling its ThunderPack TP-R2G2 rocket belt to customers this summer.

Re: [ccp4bb] Another paper structure retracted

2011-08-10 Thread Bernhard Rupp (Hofkristallrat a.D.)
the editor should agree to publish the paper swiftly in advance before the data become accessible to reviewers. This seems to miss the point - how is the reviewer then supposed to judge the map? BR Nian On Wed, Aug 10, 2011 at 5:25 PM, Filip Van Petegem filip.vanpete...@gmail.com

[ccp4bb] Modified residue list

2011-07-26 Thread Bernhard Rupp (Hofkristallrat a.D.)
- Bernhard Rupp 001 (925) 209-7429 +43 (676) 571-0536 b...@ruppweb.org hofkristall...@gmail.com http://www.ruppweb.org/ -- Knowledge: When you know a thing, to know that you know

Re: [ccp4bb] Modified residue list

2011-07-26 Thread Bernhard Rupp (Hofkristallrat a.D.)
: Re: [ccp4bb] Modified residue list On Tuesday, July 26, 2011 10:46:34 am Bernhard Rupp (Hofkristallrat a.D.) wrote: Dear All, Is there a simple way (or already an existing list) to extract/parse from the heterodictionaries or monomer libraries which 3-letter symbols are actually modified

Re: [ccp4bb] Protein expression, purification and crystallization

2011-07-21 Thread Bernhard Rupp (Hofkristallrat a.D.)
If you are eligible, I'd highly recommend the EMBO courses in Europe or the CSHL courses in the US on those subjects. Reading is a good start but will not be enough if you want to do real work.for strategy considerations, there is always Ch 3 and 4 in le livre. Best, BR From: CCP4 bulletin

Re: [ccp4bb] Fwd: Could Biological Negative Results be published?

2011-07-11 Thread Bernhard Rupp
Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A -- - Bernhard Rupp (Hofkristallrat a. D) 001 (925) 209-7429 +43 (676) 571-0536 b...@ruppweb.org hofkristall...@gmail.com http://www.ruppweb.org

Re: [ccp4bb] How to evaluate Fourier transform ripples

2011-07-07 Thread Bernhard Rupp
are not the intended recipient, and have received this message in error, please notify us immediately by reply e-mail and then delete it from your system. -- - Bernhard Rupp (Hofkristallrat a. D) 001 (925) 209-7429 +43

Re: [ccp4bb] Convert .cif to mtz

2011-06-23 Thread Bernhard Rupp (Hofkristallrat a.D.)
Easiest way: CCP4i Reflection Data Utilities Convert to MTZ -Original Message- From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Madhu shankar Madhu shankar Sent: Thursday, June 23, 2011 5:26 PM To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] Convert .cif to mtz HI,

Re: [ccp4bb] non-waters among structured solvent atoms

2011-06-14 Thread Bernhard Rupp (Hofkristallrat a.D.)
A coordination distance table (metals, Cl) is in Marjorie Harding's papers 1. Harding M (2006) Small revisions to predicted distances around metal sites in proteins. Acta Crystallogr. D62(6), 678-682. 2. Harding M (2004) The architecture of metal coordination groups in proteins. Acta Crystallogr.

Re: [ccp4bb] About heavy atom split

2011-06-13 Thread Bernhard Rupp (Hofkristallrat a.D.)
Given that the water and the barium seem to have the same electron density on image electron…png I’d look careful at relative density levels, occupancies, B-factors etc. Often the situation becomes clearer during later stages of refinement. Peripherally, I also do not exactly understand the

Re: [ccp4bb] Change cell parameter

2011-06-08 Thread Bernhard Rupp (Hofkristallrat a.D.)
Thx Clemens, - my indexing gives the same setting, correct is -a -b c BR -Original Message- From: Clemens Vonrhein [mailto:vonrh...@globalphasing.com] Sent: Wednesday, June 08, 2011 9:06 AM To: Bernhard Rupp (Hofkristallrat a.D.) Subject: Re: [ccp4bb] Change cell parameter Hi Bernhard

Re: [ccp4bb] Question about the statistical analysis-might be a bit off topic

2011-06-04 Thread Bernhard Rupp (Hofkristallrat a.D.)
http://en.wikipedia.org/wiki/Propagation_of_uncertainty From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of capricy gao Sent: Saturday, June 04, 2011 10:45 AM To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] Question about the statistical analysis-might be a bit off topic

Re: [ccp4bb] FW: [ccp4bb] highly glycosylated protein

2011-05-17 Thread Bernhard Rupp (Hofkristallrat a.D.)
I have limited cautionary experiences with Lec1 CHO expression, although with a highly and complex glycosilated protein. Subsequent glycan analysis showed that the glycans are indeed more homogeneous and less branched, but not exclusively the Man5GlcNac2 type that are reported/expected. There

[ccp4bb] PX/DD Workshop San Diego June 16-17

2011-04-27 Thread Bernhard Rupp (Hofkristallrat a.D.)
- Bernhard Rupp 001 (925) 209-7429 +43 (676) 571-0536 b...@ruppweb.org hofkristall...@gmail.com http://www.ruppweb.org/ - No animals were hurt or killed during the production of this email. -

[ccp4bb] For developers

2011-04-25 Thread Bernhard Rupp (Hofkristallrat a.D.)
Windows CCP4i: The log (attached) for mtz file to user conversion states a format error, when in fact the output file was locked by another application. Format is ok. Not tragic, but confusing. Best regards, BR - Bernhard Rupp 001

Re: [ccp4bb] OT: Covalent modification of Cys by reducing agents?

2011-04-17 Thread Bernhard Rupp (Hofkristallrat a.D.)
I have never heard of this happening (or seen a structure where there was density for this type of adduct) Maybe it is kind of textbook-knowledge? BMC p48 Fig 2-27 http://www.ruppweb.org/garland/gallery/Ch2/index_2.htm BR Does anyone know whether or not this is possible, and why it does

Re: [ccp4bb] about RMSD bond lengths and angles

2011-04-13 Thread Bernhard Rupp (Hofkristallrat a.D.)
This has been discussed multiple times on bb, also BMC p640. The restraint target standard uncertainty provides an upper limit54 for a reasonable bond or angle r.m.s.d. from targets within the model (approximately 0.02 Å and 1.9deg, respectively), but makes no further assumption where these

Re: [ccp4bb] what to do with disordered side chains

2011-04-03 Thread Bernhard Rupp (Hofkristallrat a.D.)
Thus my feeling is that if one does NOT see the coords in the electron density, they should NOT be included, and let someone else try to model them in, but they should be aware that they are modeling them. Joel L. Sussman Concur. BMC p 680 'How to handle missing parts' Best wishes, BR

Re: [ccp4bb] what to do with disordered side chains

2011-04-03 Thread Bernhard Rupp (Hofkristallrat a.D.)
Israel Phone: 972-8-647-2220 Skype: boaz.shaanan Fax: 972-8-647-2992 or 972-8-646-1710 From: CCP4 bulletin board [CCP4BB@JISCMAIL.AC.UK] On Behalf Of Bernhard Rupp (Hofkristallrat a.D.) [hofkristall...@gmail.com] Sent: Sunday, April 03, 2011 7:42 PM

[ccp4bb] Paper retraction

2011-04-02 Thread Bernhard Rupp (Hofkristallrat a.D.)
Dear young (and not so young) impressionable friends of Dark Matter, Thank you for all the kind requests for my PRL paper [1]. Unfortunately, I have to retract the paper, but buying me a beer next time we meet might help me to forget you ever asked for it. One (!) respondent got it right

Re: [ccp4bb] The meaning of B-factor, was Re: [ccp4bb] what to do with disordered side chains

2011-04-01 Thread Bernhard Rupp (Hofkristallrat a.D.)
In my experience, the Refmac's default restraints on B-factors in side chains are too tight and I adjust them. Concur. See BMC p 640. BR

[ccp4bb] OT: PCR instrument

2011-04-01 Thread Bernhard Rupp (Hofkristallrat a.D.)
- Bernhard Rupp 001 (925) 209-7429 +43 (676) 571-0536 b...@ruppweb.org hofkristall...@gmail.com http://www.ruppweb.org/ - No animals were hurt or killed during the production of this email. -

Re: [ccp4bb] I/sigmaI of 3.0 rule

2011-03-03 Thread Bernhard Rupp (Hofkristallrat a.D.)
trouble. Best regards, BR - Bernhard Rupp 001 (925) 209-7429 +43 (676) 571-0536 b...@ruppweb.org hofkristall...@gmail.com http://www.ruppweb.org

Re: [ccp4bb] I/sigmaI of 3.0 rule

2011-03-03 Thread Bernhard Rupp (Hofkristallrat a.D.)
related to what I feel is recent revival of the significance of the R-values because it's so handy to have one single number to judge a highly complex nonlinear multivariate barely determined regularized problem! Just as easy as running a gel! Best BR -Original Message- From:

Re: [ccp4bb] I/sigmaI of 3.0 rule- do not underestimate gels

2011-03-03 Thread Bernhard Rupp (Hofkristallrat a.D.)
: ++972-3640-9407 Cellular: 0547 459 608 On Mar 3, 2011, at 18:38 , Bernhard Rupp (Hofkristallrat a.D.) wrote: related to what I feel is recent revival of the significance of the R-values because it's so handy to have one single number to judge a highly complex nonlinear multivariate barely

Re: [ccp4bb] I/sigmaI of 3.0 rule

2011-03-03 Thread Bernhard Rupp (Hofkristallrat a.D.)
First of all I would ask a XDS expert for that because I don't know exactly what stats the XDS program reports (shame on me, ok) nor what the quality of your error model is, or what you want to use the data for (I guess refinement - see Eleanor's response for that, and use all data). There is one

Re: [ccp4bb] I/sigmaI of 3.0 rule

2011-03-03 Thread Bernhard Rupp (Hofkristallrat a.D.)
was to be a little bit below Rmerg 100%. At 2.3A Rmerg was 98.7% Actually, I have published my paper in JMB. Yes, reviewers did not like that and even made me give Rrim and Rpim etc. Maia Bernhard Rupp (Hofkristallrat a.D.) wrote: First of all I would ask a XDS expert for that because I

Re: [ccp4bb] I/sigmaI of 3.0 rule

2011-03-03 Thread Bernhard Rupp (Hofkristallrat a.D.)
below Rmerg 100%. At 2.3A Rmerg was 98.7% Actually, I have published my paper in JMB. Yes, reviewers did not like that and even made me give Rrim and Rpim etc. Maia Bernhard Rupp (Hofkristallrat a.D.) wrote: First of all I would ask a XDS expert for that because I don't know

Re: [ccp4bb] I/sigmaI of 3.0 rule

2011-03-03 Thread Bernhard Rupp (Hofkristallrat a.D.)
Bernhard Rupp (Hofkristallrat a.D.) wrote: First of all I would ask a XDS expert for that because I don't know exactly what stats the XDS program reports (shame on me, ok) nor what the quality of your error model is, or what you want to use the data for (I guess refinement - see Eleanor's

[ccp4bb] Harold Jeffreys

2011-03-01 Thread Bernhard Rupp (Hofkristallrat a.D.)
For those who concern themselves with such matters, the 1973 edition of Sir Harold Jeffreys' Scientific Inference has just been reissued as a Cambridge paperback. Together with AFW Edwards' Likelihood this is good material for the finer aspects of inference I did only cursory touch in BMC chapter

Re: [ccp4bb] First images of proteins and viruses caught with an X-ray laser

2011-02-09 Thread Bernhard Rupp (Hofkristallrat a.D.)
Any idea where then phases came from? BR -Original Message- From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Thomas Juettemann Sent: Wednesday, February 09, 2011 12:16 PM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] First images of proteins and viruses caught with

Re: [ccp4bb] adding gaussian noise to an mtz data column

2011-02-06 Thread Bernhard Rupp (Hofkristallrat a.D.)
R is a well-documented statistics package. http://www.r-project.org/ BR -Original Message- From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Keitaro Yamashita Sent: Sunday, February 06, 2011 2:10 AM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] adding gaussian noise

Re: [ccp4bb] deposited SF (or not)?

2011-01-10 Thread Bernhard Rupp (Hofkristallrat a.D.)
editors have not responded so far. Best, BR - Bernhard Rupp 001 (925) 209-7429 +43 (676) 571-0536 b...@ruppweb.org hofkristall...@gmail.com http://www.ruppweb.org

[ccp4bb] deposited SF (or not)?

2011-01-09 Thread Bernhard Rupp (Hofkristallrat a.D.)
, BR - Bernhard Rupp 001 (925) 209-7429 +43 (676) 571-0536 b...@ruppweb.org hofkristall...@gmail.com http://www.ruppweb.org/ - No animals were hurt or killed during

Re: [ccp4bb] deposited SF (or not)?

2011-01-09 Thread Bernhard Rupp (Hofkristallrat a.D.)
to crosscheck this in an automatic fashion (maybe PDB has some tools to do that?) or whose responsibility it is to ensure consistency here. JBC editors have not responded so far. Best, BR - Bernhard Rupp 001 (925) 209-7429 +43

Re: [ccp4bb] Resolution and distance accuracies

2010-12-24 Thread Bernhard Rupp (Hofkristallrat a.D.)
density maps. Ron On Thu, 23 Dec 2010, Bernhard Rupp (Hofkristallrat a.D.) wrote: can anyone point me to a more exact theory of distance accuracy compared to optical resolution, preferably one that would apply to microscopy as well. Stenkamp RE, Jensen LH (1984) Resolution revisited

Re: [ccp4bb] FW: [ccp4bb] Resolution and distance accuracies

2010-12-24 Thread Bernhard Rupp (Hofkristallrat a.D.)
I find the super-resolution claims in this paper a bit of a conjuring trick. I think it is understood that information cannot come from nothing. You cannot cheat in basic physics. Interestingly, I had the same discussion with bioinformatics colleagues a short time ago. The problem is the same

Re: [ccp4bb] Resolution and distance accuracies

2010-12-23 Thread Bernhard Rupp (Hofkristallrat a.D.)
can anyone point me to a more exact theory of distance accuracy compared to optical resolution, preferably one that would apply to microscopy as well. Stenkamp RE, Jensen LH (1984) Resolution revisited: limit of detail in electron density maps. Acta Crystallogr. A40(3), 251-254. MX, BR

[ccp4bb] FW: [ccp4bb] Resolution and distance accuracies

2010-12-23 Thread Bernhard Rupp (Hofkristallrat a.D.)
Oops I am outdated: Axel just emailed me that he describes an improved coordinate estimate beyond the Rayleigh criterion in his recent paper Schroder GF, Levitt M, Brunger AT (2010) Super-resolution biomolecular crystallography with low-resolution data. Nature 464(7292), 1218-1222. For the

Re: [ccp4bb] Resolution and distance accuracies

2010-12-23 Thread Bernhard Rupp (Hofkristallrat a.D.)
and noise issues, I can't see any contradiction or problem here? Best, BR -Original Message- From: Ronald E Stenkamp [mailto:stenk...@u.washington.edu] Sent: Thursday, December 23, 2010 12:06 PM To: Bernhard Rupp (Hofkristallrat a.D.) Cc: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb

Re: [ccp4bb] protein concentration in crystal

2010-12-13 Thread Bernhard Rupp (Hofkristallrat a.D.)
Specific density of protein is about 1.34 g/cm3. Correct by solvent fraction. About 600-700mg/ml for 50% for example. Compute molarity from there. BR From: CCP4 bulletin board [mailto:ccp...@jiscmail.ac.uk] On Behalf Of Teresa De la Mora Sent: Monday, December 13, 2010 12:08 PM To:

[ccp4bb] FW: Juanma: The Mystery of the Giant Crystals available in Hampton Research

2010-12-03 Thread Bernhard Rupp (Hofkristallrat a.D.)
FYI, crystal fans. Really worth watching, and with X-mas approaching perfect gifts for the crystals in your life. BR From: JuanMa GarciaRuiz [mailto:juanma.garciar...@gmail.com] Sent: Friday, December 03, 2010 10:08 AM To: Juan Manuel García Ruiz Subject: Juanma: The Mystery of the Giant

Re: [ccp4bb] unusual diffraction spots

2010-11-24 Thread Bernhard Rupp (Hofkristallrat a.D.)
It seems that the Fourier cat is up to no good again.. BR From: CCP4 bulletin board [mailto:ccp...@jiscmail.ac.uk] On Behalf Of Hubing Lou Sent: Wednesday, November 24, 2010 6:09 AM To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] unusual diffraction spots Dear CCP4BBer, I recently

Re: [ccp4bb] per-residue RMSD calculation for homologous structure

2010-11-19 Thread Bernhard Rupp (Hofkristallrat a.D.)
I looked on the web but all the software that I found require the sequence to be the same for both structure. most modern programs perform some kind of local-global alignment first to define the corresponding residues and then compute the statistics. BR

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