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Creating cif file of ligands by Elbow/ReadySet
by Ngan Nguyen Bich 21 Apr '11

21 Apr '11

Dear Phenix developers, I'm quite new in crystallography and use PhenixGUI for refinement my protein. I got a problem when I had to create cif file of the new ligand to feed in phenix_refine by Elbow/ReadySet I saw that program creates some bonds shorter or longer compared to the statistic value from the CSD for example. Here are some examples when I play with Elbow (same problem with ReadySet) 1. when I feed program the chemical string, (template PDB file is the mylidand_idea.pdb) CR2 C3 CA3 single 1.569 0.038 and if I choose AM1 optimization CR2 C3 CA3 single 1.602 0.040 2. when I feed program the .pdb file, choose Use geometry for Initial geometry. GYC N CA1 single 1.409 0.020 * GYC N HN1 single 0.902 0.020 GYC N HN2 single 0.901 0.020 GYC SG1 CB1 single 1.797 0.020 GYC SG1 HG1 single 1.204 0.020 GYC CB1 CA1 single 1.500 0.020 GYC CB1 HB11 single 1.006 0.020 GYC CB1 HB12 single 0.972 0.020 GYC CA1 C1 single 1.528 0.020 GYC CA1 HA1 single 1.010 0.020 GYC C1 N2 aromatic 1.412 0.020 GYC C1 N3 aromatic 1.304 0.020 GYC N2 CA2 aromatic 1.505 0.020 ** GYC N3 C2 aromatic 1.349 0.020 GYC N3 CA3 single 1.423 0.020 GYC C2 O2 double 1.370 0.020 GYC C2 CA2 aromatic 1.509 0.020 GYC CA2 CB2 single 1.532 0.020 GYC CA3 C single 1.496 0.020 It's strange to me when comparing * and ** and if I run AM1 GYC CB1 CA1 single 1.533 0.035 GYC CA3 C single 1.564 0.035 as I know, the C-C single bond should be about 1.51. Does anyone get a problem like me? I wonder if I didn't do properly or some thing else, or any suggestion for my case. One more questions is that afterward I found cif file (seemly mmcif file) of my ligand in phenix-1.7-650/chem_data/chemical_components And I'm wondering that How the program use these cif file, or I can use them in which way? Thank you in advance. Best regards, Ngan Nguyen Bich KULeuven Belgium

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unit cell discrepancies
by Michael Hothorn 21 Apr '11

21 Apr '11

Dear all, I am sure there is a simple explanation for this, but I cannot find a solution. I am reading in an .mtz file in phenix.refine. mtzdump reports the following unit cell constants on the file test.mtz itself: 175.0930 67.2510 119.0500 90.0000 121.5500 90.0000 The refined .pdb file and .maps report however a slightly different unit cell, as does the logfile >snip Miller array info: test.mtz:FP,SIGFP Observation type: xray.amplitude Type of data: double, size=39702 Type of sigmas: double, size=39702 Number of Miller indices: 39702 Anomalous flag: False Unit cell: (175.17, 67.236, 119.246, 90, 121.416, 90) What am I missing? Thanks! Michael

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Installation issue
by Simon Kolstoe 21 Apr '11

21 Apr '11

Hi, I've just installed the latest stable version of phenix on a new macbook pro using phenix-installer-1.7-650-mac-intel-osx.tar However, as I like running phenix.refine on the command line, I normally source the script phenix_env.sh which on my other computer is in the directory /Applications/PHENIX-1.7-650/Contents/phenix-1.7-650/ However the latest install doesn't seem to have the final phenix-1.7-650 directory! Has phenix_env.sh moved somewhere else and if so where? Thanks, Simon

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Out of Memory Errors
by Heather Condurso 21 Apr '11

21 Apr '11

Hello all, I am currently running the Phenix GUI version 1.7-650 on an iMac with an 3.2Ghz Intel Core i3 processor, 8GB of memory operating under OS 10.6. During many of my runs (mostly AutoMR runs but sometimes refine) I get out of memory errors. I have my system booted in 64 bit mode and I watch the activity monitor and find that phenix doesn't use much more than 2GB of memory. My search model is very large. My unit cell contains 4 trimers (each monomer is 48kDa). I hadn't encountered this issue until I began to increase my search model from one trimer to four. Do you have any suggestions as to how I could avoid this error without minimizing my search model? Often my AutoMR runs get the out of memory error at the start of refinement, but just now the memory was exhausted during the fast rotation function. During this run I used all default parameters with a max res of 4.0 and RMSD of 1.0. Any advice you can give would be greatly appreciated! Heather

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R free test set size
by Yuri 20 Apr '11

20 Apr '11

hello everyone, I just noticed that the latest model I am working on has only 2% of reflections marked as free R after refinement! I usually give the GUI the .sca files out of HKL2000 that do not have an Rfree array pre-defined. The GUI lets you know about the lack of it and asks me if I want generate a test set of 10%. I say yes. However the pdb header shows the only 2.14% are chosen for free R. I see that some of my other models (lower resolution) have test arrays of around 7-10% as I would expect. How can I explicitly define the size I want? Thanks -- Yuri Pompeu

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optimizing weights
by Alexandra Deaconescu 20 Apr '11

20 Apr '11

Dear all: I would like to optimize my weights during Phenix refinement. I am running Phenix 1.6.4-486 using the gui, and I have checked the "optimize weights", but I cannot see the results of the optimization in the output, so I do not know the relationship between Rfree/geometry and wc and wxc_scale (I might not want to pick the automatically selected wxc_scale for the lowest Rfree, but would like to find a reasonable values to give me good geometry). Some earlier posts indicated that this is not output in the log file, but I am running a more recent version... Also, in case I wanted to adjust the weights manually, do I have set wxc_scale AND check the fix wc at the same time in the gui? Or just one of them? What would be typical values to start with at 2.8A (even if the answer depends on the particular data)? Same question for the ADP refinement.... I am working at 2.8A and my B factors are high (higher I think than what one would expect at this resolution). Thanks for your help, Alex -- Alexandra M. Deaconescu, Ph.D. Research Associate, HHMI c/o Grigorieff Laboratory Rosenstiel Center MS029 Brandeis University 415 South St. Waltham, MA 02454 phone: 781-736-2498 For FEDEX Brandeis University Kalman Receiving Dock 415 South St. Waltham, MA 02454

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obtaining f'/f'' from solved structures and comparison to a fluorescence scan
by Francis E Reyes 20 Apr '11

20 Apr '11

Hi phenixer's I'm in need of reliable f'/f'' for my heavy atom (that isn't Sasaki tables which I believe is for free, unbound atoms). I've used group_anomalous in phenix.refine before so I'm sure a phenix utility is capable of extracting it. I wanted to if it's possible to extract it from several solved structures (I have the DANO/SIGDANO, F(+)/F(-), or if needed the original I(+)/I(-)) I'm curious to see if there's wide variation and whether it'd be as reliable (or even better) than actually taking a fluorescence scan (and of course use the values for my current phasing challenge as a starting point). F --------------------------------------------- Francis E. Reyes M.Sc. 215 UCB University of Colorado at Boulder

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AutoSol
by Nora Cronin 18 Apr '11

18 Apr '11

Is have 2 difference anomalous datasets with two different heavy atoms. I can input 2 SAD datasets in AutoSol using the Wavelength and Group = keywords. How do I input 2 different crystal_info keywords since this keyword does not accept the Group= option? cheers Nora Dr N B Cronin X-Ray Laboratory Manager Tel. (+44) 020 7153 5445 Section of Structural Biology Fax. (+44) 020 7153 5457 Chester Beatty Laboratories mobile: (+44) 07787554059 The Institute of Cancer Research 237 Fulham Road London SW3 6JB The Institute of Cancer Research: Royal Cancer Hospital, a charitable Company Limited by Guarantee, Registered in England under Company No. 534147 with its Registered Office at 123 Old Brompton Road, London SW7 3RP. This e-mail message is confidential and for use by the addressee only. If the message is received by anyone other than the addressee, please return the message to the sender by replying to it and then delete the message from your computer and network.

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unusual maps and Rfree for 1.75 structure
by Yuri 17 Apr '11

17 Apr '11

>>you did not mention the resolution... From your email I guess it is 1.9A, is it correct? It is 1.75A. But like I said the maps right now do not look like those of 1.75 resolution. my 1.9 maps looked way better... The P1 strategy is valid. I will also try processing without the screw axis P 4 2 2, or maybe even P 4 21 2. It looks like the other systematic absences are ok (they are pretty weak reflections). -- Yuri Pompeu

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unusual maps and Rfree for 1.75 structure
by Yuri 16 Apr '11

16 Apr '11

I am solving a structure of an enzyme that I have solved many times before, the only difference is a single mutation in the active site. The crystal grew in basically exact conditions (macroscopically speaking they look different) as the other mutants I had. I scaled the data P 43 21 2 Rsym 0.068. Like all the other data sets I had before. This time however, the initial model has Rfree of about 0.27 and the maps look more like those of a 2.5 - 2.8 structure. My experinence with this enzyme is that I should be looking at around 0.22 or lower Rfree, and pretty clear maps as I saw for my 1.9 structure. Xtriage does not detect any pathologies. I rececked my scaling log file, and it lists the systematic absences for the data. I see some that are not that "weak" for instance : h k l I/sigma 0 0 1 6.0 0 0 2 5.8 0 0 13 7.8 So I am inclined to reprocess my data in P 4 2 2. Are these "symptoms" of a possible wrong space group assignment? Is there something else obvious I am overlooking? Thank you -- Yuri Pompeu

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