Re: [ccp4bb] refmac and DNA (and now RNA)

2011-09-12 Thread Francis E Reyes
d profound brain things inside my head, > I have decided to thank you for bringing peace to our home. >Julian, King of Lemurs - Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

Re: [ccp4bb] refmac and DNA (and now RNA)

2011-09-12 Thread Francis E Reyes
ustified residue names, however pdb may use > only one of them. --------- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

[ccp4bb] neutron diffraction 'difference' map?

2011-09-13 Thread Francis E Reyes
but rather you want to use it as a tool to verify the location of a ligand binding site. Thanks! F ----- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

Re: [ccp4bb] Linux vs MacOS for crystallographic software

2011-09-30 Thread Francis E Reyes
lliam Scott wrote: > she asked were a few questions about a specific computer (HP Z210 8 GB with > a low end Quadro Nvidia 400 512 MB) running "any Linux", and a specific > computer (IMAC 4 GB 2.5 GHz with AMD Radeon HD 6750M 512 MB) ----------

Re: [ccp4bb] Linux vs MacOS for crystallographic software

2011-09-30 Thread Francis E Reyes
ime will tell if the drives in 2010 were any better than then drives from 2007. I doubt it though. F ------------- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

[ccp4bb] XDS suggestions: Frame.cbf shows white circles in the beamstop...

2011-10-08 Thread Francis E Reyes
I already started with an ellipse... should I extend with a rectangle down the shaft of the beamstop?(this is FRAME.cbf after integration) <> Thanks! F - Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

[ccp4bb] Ice rings...

2011-10-11 Thread Francis E Reyes
ed by some algorithm by those programs during integration, or is it up to the scaling/merging (by SCALA for example) step to deal with them? Thanks! F <> --------- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

[ccp4bb] off topic: Adobe demos deblur of photos...

2011-10-11 Thread Francis E Reyes
messy density maps. F - Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

[ccp4bb] solvent mask from one crystal form applied to the other second ...

2011-10-21 Thread Francis E Reyes
t for the solvent mask for the other? How's this done? (a direct input of the better xtal1 mask to xtal 2 gives 'inconsistent cell info'). Thanks! F ------------- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

[ccp4bb] how to input O-style rotation matricies in dmmulti?

2011-10-23 Thread Francis E Reyes
there some formatting error I'm not seeing? Thanks! F - Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

Re: [ccp4bb] solvent mask from one crystal form applied to the other second ...

2011-10-24 Thread Francis E Reyes
ation but could be a good starting point. > > Determining the transformation may be tricker - I'd try placing pseudo-atoms > at similar features in both maps and using lsqkab to get the transformation > matrix; but this approach would probably need tuning to get a good alignment. &

Re: [ccp4bb] IUCr committees, depositing images

2011-10-27 Thread Francis E Reyes
data for improvement of a group II intron structure. Acta Crystallogr D Biol Crystallogr (2010) vol. 66 (Pt 9) pp. 988-1000 F - Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

Re: [ccp4bb] raw data deposition

2011-10-27 Thread Francis E Reyes
est not everyone > is really on board. Again, I am sure this has to be done, but consensus > in this area is equally important. ------------- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

Re: [ccp4bb] raw data deposition

2011-10-28 Thread Francis E Reyes
e a hypothesis that the true symmetry is different. I could > test my hypothesis by reprocessing the data were it available. and thank you for providing yours . F ------------- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

Re: [ccp4bb] Protein-DNA complex crystallization

2011-11-21 Thread Francis E Reyes
re is a binding, but when i take the same thing > to set drops, only DNA crystals. Kindly suggest me, what could be done. > > > Thanks & Regards, > Umar Farook.S ----- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

Re: [ccp4bb] model building at 3.2 A

2011-12-08 Thread Francis E Reyes
On the other hand, shooting a lower resolution crystal may get you the conformation of the disordered domain. Surprising at first thought, but was true in p97/VCP from the Brunger Lab. F On Dec 7, 2011, at 11:47 PM, atul kumar wrote: > Dear all > > I have crytals which diffract up

Re: [ccp4bb] live streaming of ccp4 study weekend

2012-01-05 Thread Francis E Reyes
and processing" in Warwick there will be live streaming. This is >> at the link http://extrplay.dl.ac.uk/ kicking off with the what's new session >> at 9:00am GMT. The main event starts at 11:00am GMT. >> >> The full program is at >> http://www.cse.scitech.

[ccp4bb] At what resolution is (individual,group,one per residue, two per residue) appropriate? was Re: [ccp4bb] Structure Determination combining X-ray Data and NMR

2012-01-06 Thread Francis E Reyes
ting at low resolutions is another. > > Thanks for pointing this out to me - I'll have to check out the details of > how phenix handles it, and give it a try. > > Pete - Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

Re: [ccp4bb] Choice of heavy atom derivatives

2012-01-11 Thread Francis E Reyes
dide) for 5-10 seconds and collect the anomalous signal at home. If it kills your crystals, move to more toxic things... > > Thanks in advance, > > Federica > Cheers, F - Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

Re: [ccp4bb] Merging data collected at two different wavelength

2012-01-18 Thread Francis E Reyes
AD/SAD nomenclature I favor explicitly stating whether dispersive/anomalous/isomorphous differences (and what heavy atoms for each ) were used in phasing. Aren't analyzing the differences (independent of source) the important bit anyway? F - Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

Re: [ccp4bb] Merging data collected at two different wavelength

2012-01-20 Thread Francis E Reyes
08889), and/or its affiliates Direct contact information >> for affiliates is available at >> http://www.merck.com/contact/contacts.html) that may be confidential, >> proprietary copyrighted and/or legally privileged. It is intended solely >> for the use of the individual or entity named on this message. If you 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. >> >> >> >> -- >> >> ARKA CHAKRABORTY >> CAS in Crystallography and Biophysics >> University of Madras >> Chennai,India >> > > > > > -- > > ARKA CHAKRABORTY > CAS in Crystallography and Biophysics > University of Madras > Chennai,India > - Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

Re: [ccp4bb] No diffraction

2012-01-26 Thread Francis E Reyes
ed to be the protein with mass spec. > > Any suggestions to improve diffraction would be welcome. > > Thanking you in advance. > > Theresa --------- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

Re: [ccp4bb] Soaking Kinase Crystals with ATP analogues

2012-02-01 Thread Francis E Reyes
e cracked crystals diffract? Do you see the analogue? F ----- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

Re: [ccp4bb] Freezing crystal

2012-02-07 Thread Francis E Reyes
ooks so nice. To be disappointed by big > crystals is often not a surprise to me and if you have not tried small > crystals from the same batch well then you missed 50% of your chances to > solve s structure with the first light the crystals saw. > > Jürgen > > -

Re: [ccp4bb] choice of wavelength

2012-02-15 Thread Francis E Reyes
Acta Cryst. (1997). D53, 734-737[ doi:10.1107/S0907444997007233 ] The Ultimate Wavelength for Protein Crystallography? I. Polikarpov, A. Teplyakov and G. Oliva http://scripts.iucr.org/cgi-bin/paper?gr0657 may give some insights. To the OP, have you solved the structure? In some cases, s

[ccp4bb] offtopic : Signed binaries in the next OS X

2012-02-16 Thread Francis E Reyes
D/year). Or the user can go rogue and 'Ctrl-Click' install any application. http://www.apple.com/macosx/mountain-lion/security.html Personally I'll probably choose Mac App Store and identified developers. (I imagine this will be the default). -----

Re: [ccp4bb] offtopic : Signed binaries in the next OS X

2012-02-16 Thread Francis E Reyes
t; You could sign your own software > (for free) and then distribute your public key to the community, in case > you want to do something similar. [FUD] OS X won't trust those keys, only the ones that come from apple [/FUD] F --------- Francis E

[ccp4bb] proper or improper ncs?

2012-02-21 Thread Francis E Reyes
ize the lack of peaks on the self rotation maps). Any help would be appreciated. F ------------- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

Re: [ccp4bb] effects of salt on twinned crystals

2012-02-22 Thread Francis E Reyes
d crystals in the same drop. > > Thanks for any input. ------------- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

Re: [ccp4bb] sudden drop in R/Rfree

2012-03-02 Thread Francis E Reyes
e. I also see lot of >> unanswerable density in the map where lot of waters were placed. Model fits >> to the map like a low resolution data with most of side chains don't have >> best density. >> >> I was not expecting such a sudden drop in the R/Rfree and

Re: [ccp4bb] Using intrinsically bound Zn atoms for phasing

2012-03-06 Thread Francis E Reyes
http://skuld.bmsc.washington.edu/scatter/AS_form.html Maybe useful to you. However, I would advise to do a fluorescence scan over the range given in the graph and then use chooch to provide the precise energies for your peak and inflection. If you have a large crystal don't expose all of it

Re: [ccp4bb] Defining beamstop and error during indexing- moslfm

2012-03-22 Thread Francis E Reyes
o missing large number of reflections. Perhaps a screen shot of one of the images where this is happening would be helpful. So we can judge the quality of the diffraction / whether the space group is correct, etc. F --------- Francis E. Reyes M.Sc. 215 UCB

Re: [ccp4bb] about heavy atom derivatization

2012-03-30 Thread Francis E Reyes
he anomalous signal if heavy atom is there? > > thanks in advance for help and suggestions.. > > > > > > regards > > Shanti Pal Gangwar > > > > - Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

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

2012-04-02 Thread Francis E Reyes
I'm now preparing for the flood of 'unsubscribe ccp4bb' requests On Apr 2, 2012, at 9:15 AM, Bernhard Rupp (Hofkristallrat a.D.) wrote: > Guys, > > http://www.youtube.com/watch?v=CobZuaPMQHw > > second 9 in this 22 sec video > > > -Original Message- > From: CCP4 bulletin boa

[ccp4bb] mtz2cif capable of handling map coefficients

2012-04-05 Thread Francis E Reyes
It seems that deposition of map coefficients is a good idea. Does someone have an mtz2cif that can handle this? Thanks! F - Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

[ccp4bb] Disorder or poor phases?

2012-04-10 Thread Francis E Reyes
this region because of disorder or bad model phases? Would love people's thoughts on this one, F - Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

Re: [ccp4bb] Disorder or poor phases?

2012-04-10 Thread Francis E Reyes
A weighted 2Fo-Fc map (which I believe is the default for most crystallographic refinement packages). F --------- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

Re: [ccp4bb] phaser: high z score but no sol

2012-04-20 Thread Francis E Reyes
P21.. You sure about this space group? (very high confidences for space group and laue group in pointless?) F On Apr 19, 2012, at 12:20 AM, LISA wrote: > Hi all, > > I am trying to solve one structure by molecular replacement with phaser in > CCP4. This a complex of a multi-domain domains

Re: [ccp4bb] DNA/RNA modeling

2012-05-23 Thread Francis E Reyes
For the RNA I recommend Eric Westhof's Assemble. F On May 23, 2012, at 9:32 AM, jens j birktoft wrote: > Hi everybody, > > Does anyone know of a (non-commercial) software that are suitable for > modeling DNA/RNA structures. Coot is great, however I am looking something > that allows more f

[ccp4bb] Crystal lattice builder (educational)

2010-11-01 Thread Francis E Reyes
Hi all Are there any online/offline 3D crystal lattice builders to explore symmetry relationships in the unit cell given say a space group and unit cell parameters? I need one for an educational opportunity. Thanks! F - Francis E. Reyes M.Sc

[ccp4bb] limit for number of files for CAD...

2010-11-03 Thread Francis E Reyes
CCP4'ers, Are 9 datasets the maximum for an mtz file? or a single run of cad? The manual (http://www.ccp4.ac.uk/html/cad.html) seems to suggest that 9 is the limit per cad run but not for a given mtz. F - Francis E. Reyes M.Sc. 21

[ccp4bb] ncs operator confusion...

2010-12-01 Thread Francis E Reyes
.4462 - -0.1051 -0.9808 0.1642 shift - invert - -108.0451 47.655 -17.5654 end Can someone supply me with the correct matrix to input into DM (and what convention it is?) Thanks F - Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

Re: [ccp4bb] ncs operator confusion...

2010-12-01 Thread Francis E Reyes
Oops It pays to view the pdbset log as it gives the right matrix. F On Dec 1, 2010, at 10:41 AM, Francis E Reyes wrote: Hi all I'm trying to figure out rotation matricies for ncs averaging in DM. Except the conventions have got me confused. The following input script for p

Re: [ccp4bb] A script is needed to renumber image

2010-12-13 Thread Francis E Reyes
:) F - Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder gpg --keyserver pgp.mit.edu --recv-keys 67BA8D5D 8AE2 F2F4 90F7 9640 28BC 686F 78FD 6669 67BA 8D5D

Re: [ccp4bb] off topic: advice for crystallography workstation/server

2010-12-15 Thread Francis E Reyes
ingen Biomolecular Sciences and Biotechnology Institute & Zernike Institute for Advanced Materials University of Groningen Nijenborgh 4, 9747 AG Groningen, The Netherlands ----- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder gpg --keyserver

Re: [ccp4bb] Mg2+ or water

2010-12-20 Thread Francis E Reyes
delling it with water refines perfectly with no indication of positive difference density even at 2.0 sigma cut off. Should I modelled this density as water or as Mg2+. Your opinions are appreciated. JL ------------- Francis E. Reyes M.Sc. 215 UCB University

Re: [ccp4bb] CCP4 SW Web Broadcast

2011-01-06 Thread Francis E Reyes
on as it's available. Our apologies for the inconvenience. Best wishes, Ronan Ronan Keegan CCP4 Group --------- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder gpg --keyserver pgp.mit.edu --recv-keys 67BA8D5D 8AE2 F2F4 90F7 9640 28BC 686F 78FD 6669 67BA 8D5D

[ccp4bb] inverse beam integration/scaling protocol

2011-02-01 Thread Francis E Reyes
Hi all Is there a walkthru/tutorial for processing inverse beam images with imosflm/scala? Googling a few things didn't get me anywhere. Thanks! F - Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder gpg --keyserver pgp.mi

[ccp4bb] Let's talk pseudotranslational symmetry (or maybe it's bad data).

2011-02-08 Thread Francis E Reyes
before) F --------- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder gpg --keyserver pgp.mit.edu --recv-keys 67BA8D5D 8AE2 F2F4 90F7 9640 28BC 686F 78FD 6669 67BA 8D5D

Re: [ccp4bb] molecular replacement solution

2011-03-15 Thread Francis E Reyes
at am I doing wrong? Please help me with suggestions Many thanks Careina - Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder gpg --keyserver pgp.mit.edu --recv-keys 67BA8D5D 8AE2 F2F4 90F7 9640 28BC 686F 78FD 6669 67BA 8D5D

[ccp4bb] molrep NOSG=-1 (space group checking)

2011-03-15 Thread Francis E Reyes
age or documentation that explains how 'Scor' is computed? [2] Based on the results above, it seems that P 21 21 21 is the correct s.g.? [3] Why the failure? Thanks! F ------------- Francis E. Reyes M.Sc. 215 UCB University of Colorado at B

[ccp4bb] early (incomplete model) refinement if you had the location of a bound (highly occupied) anomalous scatterer

2011-04-01 Thread Francis E Reyes
cific position with respect to your protein. F - Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

[ccp4bb] Where is multillog for dmmulti?

2011-05-04 Thread Francis E Reyes
Can someone return their full path of the location of multilog (used for browsing dmmulti output)? I can't find it in my ccp4-6.1.13 installed from Mr Scott's distrib. Thanks! F ----- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

[ccp4bb] confused about ncs in this xtal and local correlation maps with maprot.

2011-05-27 Thread Francis E Reyes
e resolution of the data is about 3.1A). The unit cell is: 142.0500 142.0500 137.9200 90. 90. 120. P6422. Any ideas appreciated, Thanks! F ------------- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

Re: [ccp4bb] Nanodrop versus Nanophotomter Pearl versus good old Bradford.

2011-06-16 Thread Francis E Reyes
Never had problems with evaporation (and this is in the relatively dry climate of Denver, CO, especially in the winter when the relative humidity is in the low 20%). Using the Thermo Scientific Nanodrop 2000c. We use it also as a prerequisite for ITC, which can be very sensitive to proper

[ccp4bb] Way off topic.. less than 96 well culture plates in black?

2011-06-27 Thread Francis E Reyes
them to be black on the walls. I'm looking for a supplier / catalog number of such plates. To save bb spam, I'll take replies privately. Thanks! F ----- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

[ccp4bb] Multi crystal averaging : data on same scale before averaging?

2011-07-14 Thread Francis E Reyes
scala to scale) ? Am I interpreting this correctly? Thanks! F - Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

Re: [ccp4bb] anomalous scatterer

2011-08-09 Thread Francis E Reyes
Depending on the corectness of the (experimental or model) phases, I've seen Co at the Ir peak and Ir at the Co peak. Use both to cross validate your model (when you get to it) and calculate experimental phases using both (dual SAD or 2wl MAD for each heavy atom). So no it's not

[ccp4bb] Good performing low resolution iterative model building programs?

2011-08-11 Thread Francis E Reyes
s! F - Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

Re: [ccp4bb] COOT library

2011-08-17 Thread Francis E Reyes
the names are not compatible. I'm trying to build an RNA > molecule by the way. > > Any suggestions? > > Eric --------- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

[ccp4bb] How to handle b-factors at low resolution and very incomplete model?

2011-08-23 Thread Francis E Reyes
ng a rigid body or very restrained ( secondary structure | reference structure | etc ) refinement of the coordinates for helping the fit. Thanks! F ----- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

[ccp4bb] Modeling ligands in binding pockets when the density is weak.

2011-08-23 Thread Francis E Reyes
chains/tails. You do this and subsequent refinement still does not produce the expected density for the chains. or [3] Your solution here. If this situation has been discussed before, please let me know . F --------- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

Re: [ccp4bb] How to reduce R-factor and Free-R

2009-12-18 Thread Francis E Reyes
What is the space group? Is there unmodeled density? Are all residues in your construct built? What is the refinement protocol? FR On Dec 18, 2009, at 6:47 AM, james09 pruza wrote: Dear All, I am trying to solve a 2.55 A resolution data set. The R-factor is around 24% while Free-R is

[ccp4bb] Reindexing P21.. the process?

2010-01-13 Thread Francis E Reyes
Hi all I have data integrated and scaled to P21 via denzo/scalepack. I'm concerned about the workflow to obtain the alternate indexing arrangement (h,k,l) -> (h,-k,-h-l). I was thinking .sca ( not specifying NO MERGE) -> .mtz -> reindex but the documentation for reindex says all my DANO col

Re: [ccp4bb] Reindexing P21.. the process?

2010-01-13 Thread Francis E Reyes
+1 phenix FTW FR On Jan 13, 2010, at 3:28 PM, Peter Zwart wrote: try using phenix.reflection_file_converter data.sca --change_of_basis="h,-k,-h-l" --sca=reindex.sca or something like that HTH Peter 2010/1/13 Francis E Reyes : Hi all I have data integrated and scaled

[ccp4bb] Experience with experimental phasing in P21 with c cos Beta = - a/2 ?

2010-01-14 Thread Francis E Reyes
Or know of any references besides Declercq and Evrard, 2001 ? I'd love to hear from you. Please PM me. Cheers FR - Francis Reyes M.Sc. 215 UCB University of Colorado at Boulder gpg --keyserver pgp.mit.edu --recv-keys 67BA8D5D 8AE2 F2F4 90F7 9640 2

[ccp4bb] Omit maps in cases of NCS?

2010-01-26 Thread Francis E Reyes
How does one calculate a simulated annealing omit map in cases of non crystallographic symmetry? The omit map is being used to identify the presence and configuration of a ligand and surrounding residues. The omit region therefore will contain the ligand and residues within hydrogen bonding

[ccp4bb] how to supply the following twin operator to detwin?

2010-02-01 Thread Francis E Reyes
Hi All I'm having trouble with the following ... title [No title given] operator -1/2*h+1/2*k-l, 1/2*h-1/2*k-l, -1/2*h-1/2*k labin I(+)=I_Unspecified(+) SIGI(+)=SIGI_Unspecified(+) I(-)=I_Unspecified(-) SIGI(-)=SIGI_Unspecified(-) end I keep getting symmetry operator error. Thanks FR -

[ccp4bb] [offtopic] shipping dewars : "Because, I like my Skechers, but I love my Prada backpack." [/offtopic]

2010-02-25 Thread Francis E Reyes
I like the fact that MVE's plastic shipping cases have a round top, so Fedex can't ship the container upside down. However, I like Taylor-Wharton's wide mouth 91mm (CXR100) vs MVE's 70mm(SC 4/2V). Unfortunately Taylor-Wharton's recommended shippers are square and could be sent upside down.

[ccp4bb] low resolution phasing protocols

2010-03-02 Thread Francis E Reyes
Hi all I'm in search of literature *detailing* low resolution [4-5A] phasing protocols. Heck I'll take detailed thesis chapters (since they tend to be more detailed than pubs anyway). If you ribosome people are on this board I'd love to hear from you. [sarcasm]Searching for 'grasping at stra

[ccp4bb] density in LLG maps for heavy atoms sit on xtal axes?

2010-03-03 Thread Francis E Reyes
Is this a cause for concern? FOM's are over 0.5 and Phasing Power is over 2.0. Thanks FR - Francis Reyes M.Sc. 215 UCB University of Colorado at Boulder gpg --keyserver pgp.mit.edu --recv-keys 67BA8D5D 8AE2 F2F4 90F7 9640 28BC 686F 78FD 6669 67BA 8D5

[ccp4bb] self rotation education

2010-03-18 Thread Francis E Reyes
Hi all I have a solved structure that crystallizes as a trimer to a reasonable R/Rfree, but I'm trying to rationalize the peaks in my self rotation. The space group is P212121, calculating my self rotations from 50-3A, integration radius of 22 (the radius of my molecule is about 44). I can see

[ccp4bb] odd request: add phase error linearly with resolution

2010-03-19 Thread Francis E Reyes
Hi all I'd like to add a phase error to my PHIB's and FOM's (experimental phases) that increases linearly with higher resolution.. it's akin to taking good phases and making them bad. Any approaches on how this can be done? Thanks FR - Francis Reyes M

[ccp4bb] Charge flipping.

2010-05-22 Thread Francis E Reyes
Hi all I've been playing around with charge flipping for macromolecular substructure determination with pretty promising results. I'm particularly attracted to the fact that it solves structures in P1, with no space group assumptions and curious how it would handle some of the pseudosymme

Re: [ccp4bb] Stuck refinement

2010-06-23 Thread Francis E Reyes
Sorry a late comer to this thread but the OP mentioned "tweaking the error model" in HKL2000. I have heard this before.What's the validity in this? Does it actually help or does it only help the integration numbers but you'll pay for it during refinement? FR On Jun 23, 2010, at 8:25 AM, "Zh

[ccp4bb] offtopic: adjustable vertical sequencing gels.

2010-07-21 Thread Francis E Reyes
to be able to accommodate 35 cm (wide) by 26-30cm (height) plates. Please reply privately. F - Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder gpg --keyserver pgp.mit.edu --recv-keys 67BA8D5D 8AE2 F2F4 90F7 9640 28BC 686F 78FD 6669 67BA 8D5D

[ccp4bb] offtopic: effect of compound impurities on ITC?

2010-08-24 Thread Francis E Reyes
d you never are able to completely get rid of Y. How does this affect the analysis of determining the derivative's affinity by ITC? References or personal experience is appreciated! F ----- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Bo

[ccp4bb] Lousy diffraction at home but fantastic at the synchrotron?

2010-09-28 Thread Francis E Reyes
Hi all I'm interested in the scenario where crystals were screened at home and gave lousy (say < 8-10A) but when illuminated with synchrotron radiation gave reasonable diffraction ( > 3A) ? Why the discrepancy? Thanks F --------- Francis E.

Re: [ccp4bb] difficult P1 crystal

2010-09-30 Thread Francis E Reyes
c=144, alpha=119, beta=119, gamma=90), - Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder gpg --keyserver pgp.mit.edu --recv-keys 67BA8D5D 8AE2 F2F4 90F7 9640 28BC 686F 78FD 6669 67BA 8D5D

[ccp4bb] Radiation damage with crystals containing metal centers (TaBr people chime in?)

2010-10-04 Thread Francis E Reyes
re heating than one backsoaked. Thanks F ------------- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder gpg --keyserver pgp.mit.edu --recv-keys 67BA8D5D 8AE2 F2F4 90F7 9640 28BC 686F 78FD 6669 67BA 8D5D

[ccp4bb] Perfect twins.

2008-08-22 Thread Francis E Reyes
Hello all, I believe I have a P41 perfectly twinned as a P41 21 2. I'm using the detwin_perfect.inp in CNS in every round of refinement to detwin the original P41 data as I update the single molecule in my asymmetric unit (so far). [1] Should I be able to find the second molecule (from re

Re: [ccp4bb] Progresss with Stereo 3D under Mac OS X Leopard

2008-09-17 Thread Francis E Reyes
Ironically as this stereo discussion ensues, it seems NVidia is pushing 3d glasses once again (http://tech.slashdot.org/tech/08/09/17/1530202.shtml ) . Those 120Hz LCD's are welcome reprieve from the bulky SGI monitors in our x-ray core now. More on topic, however, as a 'newer' generation (

Re: [ccp4bb] Crystallographic computing platform recommendations?

2008-11-18 Thread Francis E Reyes
On Nov 18, 2008, at 11:41 AM, Anna S Gardberg wrote: 3. Eddie Snell made the point that most crystallographic software cannot take advantage of multiple processors yet. Still, as some people pointed, it is often convenient to try several refinement options at the same time, so there would

Re: [ccp4bb] Crystallographic computing platform recommendations?

2008-11-18 Thread Francis E Reyes
On Nov 18, 2008, at 9:57 AM, Brian Mark wrote: Hi all, With all the talk about Mac OS X, I've not heard much mention about OS X Server and networking Macs together. Is anyone using the 10.5 server and LDAP to centrally house user directories on a RAID connected to a Mac server for exampl

[ccp4bb] NonCCP4 - Screening xtals of light sensitive compounds?

2009-01-08 Thread Francis E Reyes
Non CCP4 related! If you have experience screening for light sensitive compounds when xtals are obtained, can you send me a personal e-mail describing any tips,tricks, pitfalls, pointers? thanks FR - Francis Reyes M.Sc. 215 UCB University of Col

[ccp4bb] Crystallography plates, hanging drop but templated sealing film.

2009-01-15 Thread Francis E Reyes
Does such a thing exist? A 24-well microplate configuration where in substitution of glass cover slips, you have a roll of tape templated such that there are circular areas where you can add your protein where there is no adhesive, but there is adhesive everywhere else? This may be a nightm

[ccp4bb] 3D 120hz LCD setups available

2009-01-20 Thread Francis E Reyes
Since this was of discussion on this board a week or so ago, I figure it has relevancy. http://store.nvidia.com/DRHM/servlet/ControllerServlet?Action=DisplayProductDetailsPage&SiteID=nvidia&Locale=en_US&Env=BASE&productID=111286400&utm_source=newsletter&utm_medium=email&utm_campaign=store_Jan09

Re: [ccp4bb] Caution - 120 Hz LCDs: Not CRT killers yet...

2009-01-23 Thread Francis E Reyes
There we have it then! Port everything to DirectX and use Vista ! ;) *shudder* Not to slam M$, but I run vista x64 at home and the hardware support is awful (manufacturers have yet to distinguish between driver support for 32 bit or 64 bit i.e. Vista capable on the box may mean only 32 bit

Re: [ccp4bb] OT: VectorNTI alternatives

2009-01-29 Thread Francis E Reyes
Not sure if it's been mentioned, but I personally use EnzymeX(http://mekentosj.com/enzymex/ ) . Also, I find their PDF library organizer Papers (http://mekentosj.com/papers/ ) to be exceptional. Cheers FR On Jan 28, 2009, at 1:47 AM, Darren Hart wrote: Hello, After several years of offering

[ccp4bb] Obtaining relationships between two cross rotation solutions?

2009-02-03 Thread Francis E Reyes
I have trouble with visualizing things in three dimensions so I'm trying to figure out the relationship between two cross rotation functions (given as theta1, theta2, theta3). Is there a program or webapp that'll tell me whether two rotation solutions are related by a 180/90/60/whathaveyo

[ccp4bb] Choosing MR solutions in the case of perfect twinning with P41212?

2009-02-05 Thread Francis E Reyes
It seems like this space group will be the death of me. I'm working on a structure in SG P41212 one molecule per asu that was solved with experimental SAD phases. The resolution is to 2.5 and the refinement is stuck at an R/Rfree of 30 and 33 with bonds rmsd of 0.011 and angles of 1.597 .

Re: [ccp4bb] screensaver [ or better yet, an automatically generated RSS feed]

2009-02-17 Thread Francis E Reyes
Jürgen In the case you have an overwhelming amount of images, why not instead just setup an automatically generated RSS feed (on a server that you or maybe the ccp4 project or wiki will host) that contains them? There is an RSS screensaver already built into leopard, I'm sure there is on

[ccp4bb] PyMOL: How to relax geometry constraints for cartoon mode/

2009-02-17 Thread Francis E Reyes
I think this was posted earlier, but the geometry constraints for the cartoon mode is a little tight for a residue of my protein. What's the setting to relax them so it'll draw a continuous tube instead of leaving it blank? Thanks FR - Francis R

[ccp4bb] educational opportunity: Difference between SIRAS and SAD?

2009-02-18 Thread Francis E Reyes
All Single isomorphous replacement with anomalous scattering uses two datasets that are isomorphous while using the anomalous signal in one (here scattering and dispersion are synonymous?). How does SIRAS use the anomalous scattering signal that's different than a single wavelength anomal

[ccp4bb] PDB Submission of SAD data.

2009-03-24 Thread Francis E Reyes
I have a mtz from Autosol/resolve that has the following columns: OVERALL FILE STATISTICS for resolution range 0.002 - 0.261 === Col SortMinMaxNum % Mean Mean Resolution Type Column num order Missing complete abs.

[ccp4bb] Error with molrep when using locked srf.

2009-03-31 Thread Francis E Reyes
Why do i keep getting an error when running molrep with locked rotation functions? Open failed: Unit: 8, File: /tmp/francisreyes/ qv_9_molrep_crossrot_alo.dat (logical: /tmp/francisreyes/ qv_9_molrep_crossrot_alo.dat) MOLREP(ccp4): Open failed: File: /tmp/francisreyes/ qv_9_molrep_crossr

[ccp4bb] GLRF and interpreting self rotation functions...

2009-04-01 Thread Francis E Reyes
I am experimenting with GLRF and am having trouble calculating the locked self rotation function for a protein of known structure. The protein has a 3 fold NCS axis that is not parallel to a crystallographic axis. I'm at the step of specifying the local symmetry elements for the locked sel

Re: [ccp4bb] Acrylamide in RNA crystallization

2009-04-01 Thread Francis E Reyes
Are you talking about chunks of acrylamide? Or perhaps trace molecules? As for chunks, we normally pass it through a 0.2 um filter before setting up trays. FR On Apr 1, 2009, at 4:48 PM, vanessa delfosse wrote: Dear all, I'm currently trying to crystallize a 70 nt RNA and I would like to

[ccp4bb] In CCP4 6.1.1 import_scaled isn't reading a dataset_name?

2009-04-17 Thread Francis E Reyes
Despite setting a dataset name in the dialog box, i get the following in the log file. $TEXT:Warning: $$ comment $$ WARNING: PROJECTNAME not assigned $$ $TEXT:Warning: $$ comment $$ WARNING: CRYSTALNAME not assigned $$ $TEXT:Warning: $$ comment $$ WARNING: DATASETNAME not assigne

[ccp4bb] H3 to > 2.0A but low observations:parameter ratio

2009-04-23 Thread Francis E Reyes
All It seems I have a case where I have 5595 reflections but my protein is about 102 residues. With a mean atom / residue * 4 parameters for each atom I get about 7833 parameters. So it seems that I have a observation : parameter ratio < 1. There is only 1 molecular per asu so there's no

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