Re: [ccp4bb] A crystallographer on Mars

2013-05-06 Thread Frank von Delft
A 3rd generation synchrotron, surely. Unless she's happy to use FedEx (do you think Customs in space ports are as anal as their terrestrial counterparts?) On 07/05/2013 06:00, Ethan Merritt wrote: The _New Yorker_ frequently publishes decently written articles on a huge variety of topics.

[ccp4bb] reference for true multiplicity?

2013-05-13 Thread Frank von Delft
Hi, I'm meant to know this but I'm blanking, so I'll crowdsource instead: Anybody know a (the) reference where it was showed that the best SAD data is obtained by collecting multiple revolutions at different crystal offsets (kappa settings)? It's axiomatic now (I hope!), but I remember

Re: [ccp4bb] reference for true multiplicity?

2013-05-14 Thread Frank von Delft
On 05/14/2013 06:50 AM, Frank von Delft wrote: Hi, I'm meant to know this but I'm blanking, so I'll crowdsource instead: Anybody know a (the) reference where it was showed that the best SAD data is obtained by collecting multiple revolutions at different crystal offsets (kappa settings)? It's

[ccp4bb] Fwd: Re: [ccp4bb] reference for true multiplicity?

2013-05-14 Thread Frank von Delft
at the beginning of this millenium - see Acta Cryst. D59 (2003) 393 and 688 - but never claimed that it was our idea. Best wishes, George On 05/14/2013 06:50 AM, Frank von Delft wrote: Hi, I'm meant to know this but I'm blanking, so I'll crowdsource instead: Anybody know a (the) reference where

Re: [ccp4bb] CCDs + Re: PILATUS data collection

2013-05-16 Thread Frank von Delft
Dear Gerard - thanks, very informative! Two questions: 1. Do I understand correctly, that you say XDS will throw together for integration counts from many images even if they're spaced widely throughout the dataset, i.e. through the various passes? i.e. if I set up my data collection as 5

Re: [ccp4bb] ctruncate bug?

2013-06-18 Thread Frank von Delft
Hi Kay - could you elaborate on the latest version of XDSCONV has a fix for it? (A look around The Google did not help me.) Cheers Frank On 18/06/2013 11:38, Kay Diederichs wrote: Dear Ed, AFAIK James Holton found the same issue, and a similar problem also existed in XDSCONV. In my view,

Re: [ccp4bb] Definition of diffractometer

2013-06-20 Thread Frank von Delft
No, a kilometer is what they use in shooter video games. On 20/06/2013 08:49, Gerard DVD Kleywegt wrote: So, in SI units it would be a kilometerometer? --dvd On Wed, 19 Jun 2013, Edward A. Berry wrote: an Odometer measures hod?s: wikipedia: The word derives from the Greek words hod?s (path

Re: [ccp4bb] ctruncate bug?

2013-06-22 Thread Frank von Delft
A fascinating discussion (I've learnt a lot!); a quick sanity check, though: In what scenarios would these improved estimates make a significant difference? Or rather: are there any existing programs (as opposed to vapourware) that would benefit significantly? Cheers phx On

Re: [ccp4bb] AW: [ccp4bb] query regarding RMSD calculation

2013-06-24 Thread Frank von Delft
Dear Ansuman - I suspect Escet is what you're after: http://webapps.embl-hamburg.de/escet/ It factors in coordinate accuracy into comparisons. Check out the references for explanation. On 24/06/2013 08:55, herman.schreu...@sanofi.com wrote: Dear Ansuman, It is not entirely clear to my

Re: [ccp4bb] Off topic - PEG smear availability

2013-07-24 Thread Frank von Delft
All PEGS are smears (technically speaking). But the ones you're asking about: they're dead easy to make, just toss together a bunch of 50% solutions of the individual components in whatever ratio you think makes sense. On 24/07/2013 11:36, AFL wrote: Dear All, I'm looking for a

Re: [ccp4bb] mmCIF as working format?

2013-08-05 Thread Frank von Delft
I always assumed there was a broad consensus that the PDB format was ancient and by now profoundly rubbish. Ho hum, live and learn. On 05/08/2013 14:53, Pavel Afonine wrote: Tim, PDB file format is good because of its simplicity and that's perhaps it. However, it cannot accommodate wealth

Re: [ccp4bb] Rmerge of the last shell is zero

2013-08-14 Thread Frank von Delft
This HKL2000 (scalepack) feature is actually extremely sensible: an Rmerge that high is mathematically meaningless, it quite literally tells you nothing at all about he signal in your data. So I second James's advice: just put n/a in your table 1. If the reviewer complains, point them to

Re: [ccp4bb] Rmerge of the last shell is zero

2013-08-15 Thread Frank von Delft
. Of course by then you will have refined your structure, and unbiased R-free in the last shell can be a good indicator. If you refine once in phenix you can use phenix.cc_star to calculate cc* and compare with R and R-free; from the output mtz file and your unmerged .sca file. eab Frank von Delft

Re: [ccp4bb] Resolution, R factors and data quality

2013-09-01 Thread Frank von Delft
A bit late to this thread. 1. Juergen: Jim was not actually adopting CC*, he was asking how to make practical use of it when faced with actual datasets fading into noise. If I understand correctly from later responses, paired refinement is what KD suggest should be best practice? 2. I'm

[ccp4bb] video of crystal pick-up through microscope?

2013-09-13 Thread Frank von Delft
Hi all - does anybody know where I can find a video of a crystal being harvested, but taken through a microscope? The Google has not been helpful, but I'm obviouly incompetent with these new-fangled things. Thanks! phx

[ccp4bb] Summary: video of crystal pick-up

2013-09-16 Thread Frank von Delft
What a sensational instant response last week to my request for mounting movies - thanks Here's the list of links (not all verified, I have low bandwidth): * https://www.youtube.com/watch?v=QcsaWowulDM (Dave Hall, Swastik Phulera, Victor Bolanos-Garcia, Rajan Sreekanth) *

[ccp4bb] examples of applied struct bio?

2013-09-16 Thread Frank von Delft
Hello, I need stuff for a lecture, so I figured I'd best crowd-source it from the best forum on the intertubes: Anybody know some examples of where structural biology threw up insight(s) that led to very significant practical improvements in some public health approach or industrial process

Re: [ccp4bb] largest protein crystal ever grown?

2013-10-24 Thread Frank von Delft
Very recently (last few months), 3x1x1mm monsters for neutrons. I think J. Crystal Growth. On 24/10/2013 16:33, Tobias Beck wrote: Dear all, I was just wondering if anyone has some information or references about the dimensions of the largest protein crystal ever grown? I am aware that for

[ccp4bb] Postdoc positions (SGC, Diamond): fragments into crystals

2013-11-14 Thread Frank von Delft
Hello, I have 3 open postdoc positions, to work on technologies around fragment screening in crystals, which is what my (joint) research team at Diamond (beamline I04-1) and SGC (PX group) is trying to make simple and accessible. Details of the project are on my website

Re: [ccp4bb] Phasing with Many Monomers/AU

2014-01-19 Thread Frank von Delft
Wasn't there this huge thread just 3 days ago on heavy atom soaking On 19/01/2014 07:18, Felix Frolow wrote: Francis, It can happened We have (not yet published) P1 with 24 molecules. When we cut His-tag we get P1 with 32 molecules. In our case we believe it is dictated by very strong

Re: [ccp4bb] Examples of multiple ASU copies with different conformations

2014-01-27 Thread Frank von Delft
F1 ATPase. Got some Nobel glamour too. Sent from tiny silly touch screen - Reply message - From: Aaron Thompson aaron.a.thomp...@gmail.com Date: Tue, Jan 28, 2014 01:10 Subject: [ccp4bb] Examples of multiple ASU copies with different conformations To: CCP4BB@JISCMAIL.AC.UK The

Re: [ccp4bb] R factor from merged data

2014-01-30 Thread Frank von Delft
I think the name says it all: Rmerge merged data So no, there wouldn't be. You'll find it in the header. On 30/01/2014 08:18, Fulvio Saccoccia wrote: Dear ccp4 users, does anyone know if there is a way to (re)calculate the Rmerge from a deposited .cif file in PDB? In this case is an

Re: [ccp4bb] high Rwork / Rfree after MR

2014-02-04 Thread Frank von Delft
And really we should not be using real space CC or real space R anymore - not since Tickle 2012 (http://scripts.iucr.org/cgi-bin/paper?S0907444911035918) EDSTATS is part of CCP4. phx On 04/02/2014 13:31, Bernhard Rupp wrote: interpretable electron density map is obtained to which most

Re: [ccp4bb] Sister CCPs

2014-02-12 Thread Frank von Delft
Don't know... I'm quite happy to wade through the wet stuff, keeps me in touch with the stuff that people actually struggle with. On 12/02/2014 15:59, George Sheldrick wrote: It would be so nice to have a 'sister CCP' for questions aboud wet-lab problems that have nothing to do with CCP4 or

Re: [ccp4bb] Sister CCPs

2014-02-14 Thread Frank von Delft
Seems it's worth thinking about this as an experiment that has actually been done: BB and wiki have been available in parallel for many years now; so where has all the activity happened, where do people go for information - and more to the point, where are other people happy to volunteer

Re: [ccp4bb] Sister CCPs

2014-02-14 Thread Frank von Delft
into a wiki. George On 02/14/2014 09:15 AM, Frank von Delft wrote: Seems it's worth thinking about this as an experiment that has actually been done: BB and wiki have been available in parallel for many years now; so where has all the activity happened, where do people go for information

Re: [ccp4bb] coot problems to decrease R FREE

2014-04-24 Thread Frank von Delft
Hi Pavel When you say I can clearly demonstrate it, does it refer to the fact that Rfree gets biased? Have you explored how strong the effect is? To date, I'd laboured under the impression that real and reciprocal space are numerically very different things, i.e. what you refer to as model

Re: [ccp4bb] Hosed-Up X-Ray Structures: A Big Problem

2014-06-13 Thread Frank von Delft
I sense someone should quickly point out, on behalf of the developers (I assume it's they that are requested to magically give optimal support), that it's not for want of awareness, intelligence or diligence that this functions are suboptimal: it's want of TIME. As Paul suggested, in ccp4

[ccp4bb] Invisible atoms in ligands

2014-06-13 Thread Frank von Delft
Hi all - talking about ligands, a quick question on that old conundrum, of what to do about invisible atoms -- build them with occ=0, or omit them? For bits of protein, I know all the arguments; personally I prefer omitting atoms because: * for amino acid sidechains, their presence is

[ccp4bb] Old FRE for grabs

2014-07-06 Thread Frank von Delft
Hi all We're retiring our 10-year-old FRE generator (dual-port, varimax optics, raxis IV+ detectors) -- anybody out there interested in adopting it? Before you all shout at once: though you wouldn't pay us anything, it won't come cheap... * you'd need to arrange and pay for

[ccp4bb] emergency substitute for RT loop cover?

2014-07-07 Thread Frank von Delft
Hi all Pretend you were stuck having to do RT data collection but without access to either Mitegen MicroRT Capillaries or the more old-fashioned quartz capillaries, to pop over the loop. Anybody have suggestions of alternative ways of doing this? I do want to use loops (I never learnt how

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

2012-04-04 Thread Frank von Delft
No James, you're not alone - astonishing petty pile-on (bullying?) on this board the last few days. Wikipedia says: In Internet slang http://en.wikipedia.org/wiki/Internet_slang, a *troll* is someone who posts inflammatory,^[2]

Re: [ccp4bb] problem in scaling the Zn-MAD data

2012-04-04 Thread Frank von Delft
Sounds then like your spacegroup is p321... It's your data (scaling) that determines that, not your preconceptions (which wasn't clear how arrived at either?) cheers Phx Sent from tiny silly touch screen - Reply message - From: Deepthi deept...@gmail.com Date: Wed, Apr 4, 2012 22:07

[ccp4bb] Checking in dry shippers?

2012-04-17 Thread Frank von Delft
Hi, what's the latest on flying with dry shippers? Until about 2009, I used to fly with dry shippers all the time: I just tossed them (dry!) on the check-in belt, and the airlines didn't mind. But that was only London-Zurich, using BA or SwissAir. Anybody know if this still works,

Re: [ccp4bb] Checking in dry shippers?

2012-04-17 Thread Frank von Delft
Hi, thanks for all responses. Most people suggested avoiding the scenario altogether, which was cute but not the question. Answers below the original question: On 17/04/2012 15:59, Frank von Delft wrote: Hi, what's the latest on flying with dry shippers? Until about 2009, I used to fly

Re: [ccp4bb] Checking in dry shippers?

2012-04-18 Thread Frank von Delft
More replies below (thanks all!!). Sounds like in Europe, checking in the dry shipper is not an issue. No idea of US - I assume absence of responses means nobody's bothering to try it, presumably too much hassle. phx Ed said (bb post) that airlines are meant to be happy to take dry

Re: [ccp4bb] Checking in dry shippers?

2012-04-18 Thread Frank von Delft
] On Behalf Of Frank von Delft Sent: Tuesday, April 17, 2012 9:04 PM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] Checking in dry shippers? Hi, thanks for all responses. Most people suggested avoiding the scenario altogether, which was cute but not the question. Answers below the original

[ccp4bb] ctruncate and anistropy correction

2012-05-01 Thread Frank von Delft
Hello, a colleague just pointed me to an innocuous sentence in the ctruncate: CTRUNCATE looks for anisotropy in the data and performs anisotropy correction. What exactly does that involve...? phx.

Re: [ccp4bb] how to get phase of huge complex

2012-06-12 Thread Frank von Delft
If you don't have crystals yet, you'll find getting it to crystallize is your main problem. Finding 111 sites should be feasible without other tricks than very careful data collection (see below); if you have two or more copies in the ASU, you may find you need to do what the ribosome guys

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] off topic: reproducing hits from organic solvents

2012-10-03 Thread Frank von Delft
Doesn't seem like there'd have been much isopropanol left in that tube after 2 years. In fact, your PEG may have gone off as well, changing the pH and god knows what else. Try screening pH and leaving out isopropanol in your optimization. phx On 3 October 2012 17:37, Peter Hsu

Re: [ccp4bb] Positions Available

2012-10-06 Thread Frank von Delft
Has Yahoo started a structural biology group? On 06/10/2012 08:18, Chengmin Qian wrote: Postdoctoral Fellow, Structural Biology in DNA Damage Response We currently have the opportunity to recruit a highly-motivated postdoctoral fellow to work on molecular mechanisms of intra-S-phase

[ccp4bb] usefulness of cacodylate?

2012-11-09 Thread Frank von Delft
Hi all - Anybody know a) how hazardous is cacodylate? b) does it really matter for crystallization screens? It seems by far the most hazardous component of the standard screens; this 2011 paper seems to think so (bizarrely, I can't access it from Oxford):

Re: [ccp4bb] vitrification vs freezing

2012-11-15 Thread Frank von Delft
On 15/11/2012 20:15, James Stroud wrote: On Nov 15, 2012, at 10:59 AM, Tim Gruene wrote: I have heard this discussion before and reminds me of people claiming strawberries were nuts - which botanically may be correct, but would still not make me complain about strawberries in a fruit cake I

Re: [ccp4bb] archival memory?

2012-12-12 Thread Frank von Delft
On 13/12/2012 04:13, Adrian Goldman wrote: Don't get your hopes up too high for ssd. I had one fail within 4 months of buying it - and the company's attitude was 'this sometimes happens'. Yum I think George is right - punched cards in two separate locations. (Hell any form of paper output

Re: [ccp4bb] refining against weak data and Table I stats

2012-12-12 Thread Frank von Delft
I like the R1 idea... report CC* and R1. Of course, anisotropy screws up everything (what do our small molecule friends know about that - ha!). So earlier in the thread, Ed Berry brought up the effective resolution: Bart Hazes (I think) suggested a statistic called effective

[ccp4bb] Who invented PDB format?

2013-01-04 Thread Frank von Delft
Some spam for your Friday night: does anybody know who invented the PDB file format originally? (We're at the Study Weekend dinner, and Keith Wilson's memory has failed us all...)

Re: [ccp4bb] Who invented PDB format?

2013-01-07 Thread Frank von Delft
Thanks all for the quick replies! Thanks too for the gazillion contributions to the long long thread - helping me win my bet that people simply wouldn't be able to resist... :) On 07/01/2013 06:51, Felix Frolow wrote: ###

[ccp4bb] Convert cbf to png/tiff?

2013-01-10 Thread Frank von Delft
Hello all - anybody know an easy way to convert CBF images (Pilatus) into something lossless like tiff or png? Ideally *easy* as in r e a l l y e a s y and not requiring extensive installation of dependencies and stuff. Because then I might as well write my own stuff using cbflib and

[ccp4bb] Fwd: Re: [ccp4bb] Convert cbf to png/tiff?

2013-01-10 Thread Frank von Delft
Brilliant - thanks Nat!! Easy to work around that feature. And thanks Nick!! Original Message Subject:Re: [ccp4bb] Convert cbf to png/tiff? Date: Thu, 10 Jan 2013 12:47:21 -0800 From: Nat Echols nathaniel.ech...@gmail.com To: Frank von Delft frank.vonde

Re: [ccp4bb] Fwd: Re: [ccp4bb] Convert cbf to png/tiff?

2013-01-11 Thread Frank von Delft
CBF format data. Warning: Could not find diffrn_frame_data or diffrn_data_frame tg@slartibartfast:~/uni/datasets/nk/xds_run3$ identify DX-CORRECTIONS.tiff DX-CORRECTIONS.tiff TIFF 768x768 768x768+0+0 8-bit PseudoClass 256c 592KB 0.000u 0:00.000 Cheers, Tim On 01/10/2013 09:59 PM, Frank von Delft

Re: [ccp4bb] protein crystals or salt crystals

2013-02-07 Thread Frank von Delft
Test the diffraction - that's the only way. But given the other junk in the drop, chances are they're salt. (And don't post 5Mb attachments, please.) On 07/02/2013 22:24, amro selem wrote: Hallo my colleagues. i hope every one doing ok . i did screening since two weeks . i noticed

Re: [ccp4bb] protein crystals or salt crystals

2013-02-08 Thread Frank von Delft
often? Could you put that chart on your web site to help the community? People could pick one of your standard buffer mixes to make their lives easier later on. Best wishes Patrick On 8 February 2013 07:18, Frank von Delft frank.vonde...@sgc.ox.ac.uk mailto:frank.vonde...@sgc.ox.ac.uk

Re: [ccp4bb] Sighting of Protein Crystals in Vivo?!

2013-02-15 Thread Frank von Delft
Of course, common in baculo: http://dx.doi.org/10.1038/emboj.2009.352 The EMBO Journal (2010) 29,505--514 *How baculovirus polyhedra fit square pegs into round holes to robustly package viruses* Xiaoyun Ji, Geoff Sutton, Gwyndaf Evans, Danny Axford, Robin Owen and David I Stuart On

Re: [ccp4bb] Child Killed error in SCALA

2013-03-08 Thread Frank von Delft
(Is it time to change the macabre title of this thread? If I were Phil it'd give me a jolt every time time I read it... what have I wrought!) phx On 08/03/2013 11:35, Tim Gruene wrote: -BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear Roger, apart from Francois' suggestion using strace

Re: [ccp4bb] refinement protein structure

2013-03-27 Thread Frank von Delft
Is it too much to dream that Tom has set a trail-blazing precedent and demonstrated to us all how unnecessary it is be anal about our oh-so-precious data and structures that in the year 2013 are almost completely useless without a huge dollop of other experimental data...? On 27/03/2013

Re: [ccp4bb] delete subject

2013-03-27 Thread Frank von Delft
mistake? I beg to differ, violently: a student had an honest question and did exactly what the ccp4bb exists for: posted his question there. Moreover, when asking he showed he had thought about it, and provided complete background -- that's what we all want, right? * I disagree with

Re: [ccp4bb] Strange density in solvent channel and high Rfree

2013-03-27 Thread Frank von Delft
Seems reasonable: P21 with beta=90 is pretty common, and it often ends up twinned as well. Most importantly, your R-factors support the hypothesis. (Only keep in mind that R-factors are lower in twinned refinement - look on Garib's webpage for the presentation where he describes that --

Re: [ccp4bb] delete subject

2013-03-28 Thread Frank von Delft
On 28/03/2013 18:50, Nat Echols wrote: http://deposit.rcsb.org (or international equivalent) The advantage (in my mind) of such a system would be that you would also make public the data that does not make sense to you (it does not fit your scientific model) and this could (and has) lead to

[ccp4bb] mtz for zanuda - which symmetry?

2013-04-26 Thread Frank von Delft
Hi - For Zanuda, the mtz input it wants: what spacegroup are the data meant to be merged to? The highest possible, potentially twinned? Or the lowest possible? I've looked reasonably hard (10min on the manuals and The Google), and the answer did not leap out at me at all. Even though it

Re: [ccp4bb] mtz for zanuda - which symmetry?

2013-04-26 Thread Frank von Delft
: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Frank von Delft Sent: Friday, April 26, 2013 10:18 AM To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] mtz for zanuda - which symmetry? Hi - For Zanuda, the mtz input it wants: what spacegroup are the data meant to be merged

Re: [ccp4bb] MAD/SAD data collection strategy

2007-02-15 Thread Frank von Delft
Hi Sebastiano, think of it this way: it's not your crystals that decay within 300 degrees, it's you who let them decay that quickly, by not attenuating the beam sufficiently. But now that you know approximately how long they survive (which won't change just because the crystal is bigger, I

Re: [ccp4bb] How to get rid of Membrane formed on hanging droplets?

2007-03-07 Thread Frank von Delft
Acupuncture needles might be the answer: If you turn the drop over, the the membrane is on top and the crystals hang off it. So you stick the needle into the membrane from the side, and gently poke the crystals so they fall off the membrane to the bottom. When you've knocked all of them down,

Re: [ccp4bb] problem with HKL2000 license

2007-04-30 Thread Frank von Delft
Make sure the command hostname returns the same value as it did before the reinstall -- check in the cr_info file that access_prod produces. Almost always, it's that the domain name is either now added or alternatively removed, i.e. that you used to have machine.some.domain.edu, and not it's

Re: [ccp4bb] image plate shadow

2007-05-03 Thread Frank von Delft
Hi Alejandro If it's as high resolution as it seems to be, it's probably from the top of your cryo pin. (You mean the thing on the left of the image?) Of course, this is not in the least a problem: the diffraction spots should be unaffected, it's just that there's less X-ray background in that

Re: [ccp4bb] Simultaneous PHENIX and CCP4 burp

2007-05-23 Thread Frank von Delft
interface and at the bottom of the External Programs folder add the CCP4 paths for the conflicting applications explicitly, i.e. add 'phaser' in the lefts hand box and '/usr/local/ccp4-6.0.2/bin/phaser' (or whatever) in the right hand box. Kevin Frank von Delft wrote: Hi, surprisingly

Re: [ccp4bb] Antwort: [ccp4bb] removal of sulfate ion from the active site

2007-05-25 Thread Frank von Delft
-Original Message- From: CCP4 bulletin board [mailto:[EMAIL PROTECTED] On Behalf Of [EMAIL PROTECTED] Sent: 25 May 2007 10:58 One solution would be to do as Herman has suggested. But if your crystals do not survive for any reason (sulfate ion may be needed for stuctural

[ccp4bb] Position: Lab Engineer at SGC-Oxford

2007-06-20 Thread Frank von Delft
The Protein Crystallography (PX) group of the Structural Genomics Consortium (SGC) at Oxford University is recruiting a Laboratory Engineer to take charge of the crystallization and X-ray robotics and drive infrastructure development. The Laboratory Engineer will be responsible for maintenance

Re: [ccp4bb] Open position at the crystallography platform, Heidelberg University Biochemistry Center

2007-06-22 Thread Frank von Delft
Whereas I am young, cheap and very very easy -- phwooaaarrr!! Gebhard Schertler wrote: Sorry Irmi, I am too old and expensive. All the best. good luck Gebhard On 22 Jun 2007, at 09:17, Klemens Wild wrote: Institution: Heidelberg University Biochemistry Center (BZH) and Cluster of

[ccp4bb] PX Jobs Team Leader, Postdoc, Tech (SGC-Oxford).txt

2007-08-24 Thread Frank von Delft
My group has several vacancies to fill immediately: a Team Leader for Infrastructure and Methods Development; two postdoc positions; and a technician. This is the Protein Crystallography group of the Structural Genomics Consortium, Oxford. For details, please see respectively: Team

Re: [ccp4bb] Unmerged output from Scala

2007-11-20 Thread Frank von Delft
Does it make a big difference if you *don't* have INSCALE OFF? I just notice I've been doing it for years. I use OUTPUT UNMERGED as well in my standard scaling script, in which I run two scalas in sequence: the first writes out the unmerged data and scales, the second only merges. The

Re: [ccp4bb] Unmerged output from Scala

2007-11-20 Thread Frank von Delft
If you don't put INSCALE OFF, the scales will be applied a second time you will get (much) worse data I didn't know anyone was doing this You should get the same statistics (Rmerge etc) if you reinput an OUTPUT UNMERGED file with ONLYMERGE; INSCALE OFF Oh wait, I use RESTORE SCALES with

Re: [ccp4bb] scale data with multiple MTZ files

2008-01-11 Thread Frank von Delft
There's a way to avoid having to do this - use the ADD sub-keyword when processing in Mosflm, so that the batch number for each image data is given an offset; see Nevertheless, it *is* a right-royal pain in the arse: you're cruising at the synchrotron, crystal collecting and quietly (or

Re: [ccp4bb] differences between Rsym and Rmerge

2008-01-18 Thread Frank von Delft
Truncate reports I/sigI for reflections in the 30deg cones around the reciprocal cell axes. Dead handy... [EMAIL PROTECTED] wrote: High R merges with no reasonable excuse can certainly be a useful red flag during data processing (along with the % of observations rejected, which I've never

[ccp4bb] Web site GOOD, Attachment BAD (was: salt sensitive complex)

2008-01-31 Thread Frank von Delft
Actually, it's not book keeping, it's simple courtesy -- and not only on a BB: an attachment is lazy, and a large attachment is downright rude. I am routinely stuck with a slow connection (travelling), and others are *permanently* stuck with one. So please be nice... ;) phx. Anastassis

Re: [ccp4bb] Does NCS bias a randomly-chosen test set (even if not enforced)?

2008-02-09 Thread Frank von Delft
(I'm probably wrong, but I want someone to show me,and not with hand-waving arguments or invocation of crystallographic intuition or such) To convince me, someone needs to show that the expected value of the change in |Fo-Fc| at a test reflection upon a change in the model (a step of

Re: [ccp4bb] significant drop in Rfree ?

2008-02-25 Thread Frank von Delft
But I cannot use this error to judge whether something I do to the refinement is a significant improvement or not. Indirect proof through argumentum absurdum: Assume the su of Rfree is 0.008, and I build n waters. Rf drops from 24.4 to 13.9, by 0.005, less than the su. I build n+m waters, say

Re: [ccp4bb] changing names of many files

2008-03-12 Thread Frank von Delft
There's a dead-ordinary linux command 'rename': rename 1055 '' 1055*.osc Saved my butt numerous times. phx. James Stroud wrote: I don't know where this comes from, but its called rename-alot. Its a perl script. I'm guessing Larry is Larry Wall, but who knows. chmod a+x it and then put it in

[ccp4bb] Rant: B vs TLS, anisou, and PDB headers

2008-03-29 Thread Frank von Delft
Just spent an hour trawling docs, BBs (recent threads) and logs to figure out what the hell my B column is telling me (phenix vs refmac vs pdb). Oh dear, it's a disaster area, quite Heissenbergian... the most important number (uncertainty) is itself unknowable: * Phenix writes total ADP,

Re: [ccp4bb] [phenixbb] Rant: B vs TLS, anisou, and PDB headers

2008-03-29 Thread Frank von Delft
National Lab, Berkeley CA, USA (http://www.lbl.gov/) CCI: Computational Crystallography Initiative (http://cci.lbl.gov/) PHENIX (http://phenix-online.org/) On 3/29/2008 10:35 AM, Frank von Delft wrote: Just spent an hour trawling docs, BBs (recent threads) and logs to figure out what the hell

Re: [ccp4bb] [phenixbb] Rant: B vs TLS, anisou, and PDB headers

2008-03-29 Thread Frank von Delft
This is exactly what phenix.refine does: it puts all together so you are not expected to have any knowledge about magic TLS matrices in PDB file header, about right programs to convert one into another and so on. In contrast, if one split things apart: Yes, but no non-crystallographer cares

[ccp4bb] refmac,tlsanl vs TLS, B and anisou

2008-03-29 Thread Frank von Delft
Hi, here's what triggered my earlier rant: I took a pdb from phenix.refine back into refmac, with same TLS definitions, but leaving the ANISOU cards in (accident). I ran this through TLSANL, asking for total B. Refmac has left the ANISOU cards, but all zero except the first element. ATOM

Re: [ccp4bb] fixing position in the refinement: Shelx, refmac5

2008-04-03 Thread Frank von Delft
Is that also how you would restrain refinement at low resolution when using a high-resolution model? (e.g. a 1.8A model into 4A data) phx. Garib Murshudov wrote: In newer version of refmac you can use harmonic restraints. Take the new stable version of refmac from

Re: [ccp4bb] Fwd: [ccp4bb] crystallisation robot

2008-04-15 Thread Frank von Delft
Actually, 3.5mins plate-to-plate for our 3-drop protocols (50:100, 75:75, 100:50ul) on our mosquito. (Not sure what protocol Artem is using, must have lots of tip changes.) Janet's reply reads slightly misleadingly: if you're concerned with plates/hour (which we are, since we have users show

Re: [ccp4bb] Two off-topic questions

2008-05-12 Thread Frank von Delft
only tried once). Does any body have ideas about how to extract mRNA from pig live (or animal tissue in general)? From pig live? Yeah sure, toss it in a blender -- you can tell whether it's alive by the squealing. You may need quite a large blender, though, and a crane to lift it, pigs are

[ccp4bb] Refmac NCS weights: ccp4i vs log

2008-08-30 Thread Frank von Delft
Hi, I'm having a bit of ccp4i input- vs refmac logfile disconnect: For my NCS definitions in refmac (5.5.0036), via ccp4i (v6.0.2): Input * I select Tight main chain and medium side chain from the dropdown. * I reset the NCS Bfactor weights to 10 for both tight, and medium ncs

Re: [ccp4bb] hi

2008-08-30 Thread Frank von Delft
vijay srivastava wrote: hi i am facing problem in cloning,getting my insert and vector at the correct position after digestion but after ligation colony is not coming and if how it is coming than i am not getting my insert That sux. phx.

Re: [ccp4bb] hi

2008-08-30 Thread Frank von Delft
PS. Sorry, couldn't resist. But seriously, for those new to the list: if you want someone to spend time writing a useful answer, then you need to spend time formulating a useful question. Good: specific questions with sufficient background given Bad: general questions which are best answered

Re: [ccp4bb] crystal size

2008-09-10 Thread Frank von Delft
I feel compelled to add: rather nice cubic 0.1mm presumably means they're 90x90x90um? At any state-of-the-art synchrotron beamline with a half-way decently-sized beam, that's an absolute stonker, we rarely optimize more if they're that large. phx. Vincenzo Carbone wrote: Dear all, I

[ccp4bb] (Off topic) lN2 generator for sale

2008-09-10 Thread Frank von Delft
Hi all (sorry, don't know where else to post, suggestions welcome) We have for sale a 3 year-old Rigaku LN40 liquid nitrogen generator, which we no longer need thanks to new house lN2 supply. For a picture, see here: http://www.rigaku.com/cryo/nitrogen.html It was working

[ccp4bb] (off-topic #2) Epigenetics Symposium: 13-14 November

2008-09-11 Thread Frank von Delft
Hi, since we're doing crystallography for a reason, hopefully you don't mind a plug for a symposium here in Oxford, November 13-14: Epigenetics Mechanisms in Health and Disease -From Biology to Medicine More details at: http://www.sgc.ox.ac.uk/symposium/ Cheers phx

Re: [ccp4bb] Reading the old literature / truncate / refinement programs

2008-09-28 Thread Frank von Delft
Can one make it? If so, what's the keyword? Because I couldn't it in the online docs. Cheers phx Peter Zwart wrote: phenix.refine also might not (by default) use missing data in map calculation. AFAIK, refmac fills in missing data with DFc. Phenix doesn't (maybe this changed now). When your

Re: [ccp4bb] Reading the old literature / truncate / refinement programs

2008-10-03 Thread Frank von Delft
I mentioned previously phenix.refine tosses your weak data if IMEAN, SIGIMEAN are chosen during refinement. phenix.refine does not automatically remove the data based on sigma (it does it by user's request only). phenix.refine removes only negative or zero values for Iobs (Fobs). That

[ccp4bb] Epigenetic symposium, Nov 13/14

2008-10-09 Thread Frank von Delft
Dear All We would like to draw your attention to the forthcoming symposium: "Epigenetics Mechanisms in Health and Disease - From Biology to Medicine" November 13th 14th 2008 Said Business School, Oxford, UK This symposium will bring together clinical and preclinical scientists at the

Re: [ccp4bb] foam dewar usage ?

2008-10-09 Thread Frank von Delft
We've loved them from ages ago when I had our workshop make some. (They didn't like making them, though, so thanks to SPEARLAB for doing it instead!) In fact, spearlab made a green lid on our request which overhangs the edge; I think it'll now be standard, or something like that. He also

Re: [ccp4bb] R pim and Rmeans

2008-12-09 Thread Frank von Delft
Hi Manfred thanks a lot for your comments, since they raise some interesting points. R_pim should give the precision of the averaged measurement, hence the name. It will decrease with increasing data redundancy, obviously. The decrease will be proportional to the square root of the redundancy

Re: [ccp4bb] R pim and Rmeans

2008-12-10 Thread Frank von Delft
-factors#measuring_radiation_damage best, Kay [1] Diederichs, K. (2006) Some aspects of quantitative analysis and correction of radiation damage. Acta Cryst D62, 96-101 Frank von Delft schrieb: Hi Manfred thanks a lot for your comments, since they raise some interesting points. R_pim

[ccp4bb] 6.1.0 burp: imosflm from ccp4i

2008-12-23 Thread Frank von Delft
Hi (for after Xmas/NY): When I try to run imosflm from ccp4i, the following burps to console. I'm almost completely sure that it's the default package-downloaded bltwish that runs. Cheers! phx Top level CCP4 directory is /usr/local/ccp4/6.1.0/ccp4-6.1.0 Using CCP4

Re: [ccp4bb] NCS restraints of domains

2009-01-08 Thread Frank von Delft
Two points: 1. B-factors tend to differ lots between NCS copies, so you want to set those restraints rather low (at least, I always do, by default) 2. NCS groups tend to need a far more fine-grained description than just plonking in the whole domain. For structures in my lab, we often see

Re: [ccp4bb] X-Stream 2000 problem - ICING

2009-01-12 Thread Frank von Delft
Hi Mark We had a LOT of pain with icing, and it really comes down to one thing: water in the gN2. And don't expect to measure some other way whether you have it, because your X-stream (or Cobra) is the most sensitive water meter there is. In our case, the symptom was the X-stream (and

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