Dear Jessica, Thank you for this positive news on electron diffraction on small molecules. A point which is still not clear to me: is it possible to determine the absolute configuration with electron diffraction? Some claim that it cannot be done, others claim that it can be done using multiple diffraction events.
What is your experience? Best, Herman Von: CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> Im Auftrag von Jessica Bruhn Gesendet: Samstag, 18. Juli 2020 02:16 An: CCP4BB@JISCMAIL.AC.UK Betreff: [EXTERNAL] Re: [ccp4bb] Quote source inquiry EXTERNAL : Real sender is owner-ccp...@jiscmail.ac.uk<mailto:owner-ccp...@jiscmail.ac.uk> Hi Garib, Tim and James, Thank you for the helpful information. I look forward to testing this out on some of our data. Hopefully it helps! To Garib, I think that electron diffraction/microED of small molecules is actually in a pretty good position for this technique to really take off. To your concerns: 1. Our group is personally very happy with the data coming from our detector (CETA-D). The thicker scintillator really seems to have helped. And there are other good detectors out there. I have some data posted in zenodo in case you are interested (10.5281/zenodo.3905397 and 10.5281/zenodo.3937740). 2. Crystal handling is thankfully very straightforward for dry, small molecule crystals. Just dab a TEM grid on some (crystalline) powder and in most cases you should be ready to collect. Protein crystals are unfortunately significantly more difficult to work with. We'll see how work in that area progresses... 3. As for rotation, I am curious to hear what concerns you have about rotation? Are you concerned about completeness? Or the lower data quality in the high tilt angle frames? Or the accuracy of the goniometer with regard to position and constant speed maintenance? If your concerns are about completeness, I would say that we have been able to get fairly decent completeness by combining data from multiple crystals. In our hands (18 small molecule ED structures solved in house), about half of these reached >95% completeness, another quarter were >90% and the rest were in the 81-90% range. You may also be interested to know that of these 18 small molecule structures, three had to be refined in REFMAC5 because the resolution was a little low (1.2-1.7A) or the data to parameter ratio was too poor for SHELXL. I understand your time is limited, but I do think that electron diffraction for small molecules is really gaining momentum. We have collected data from almost fifty different samples from our clients all across pharma since installing our new camera in September. Many of these probably won't end up in public databases, but they have been hugely impactful for these chemists. Have a wonderful weekend. Best wishes, Jessica On Fri, Jul 17, 2020 at 2:11 AM Garib Murshudov <ga...@mrc-lmb.cam.ac.uk<mailto:ga...@mrc-lmb.cam.ac.uk>> wrote: Dear Tim, I understand the problem. If the problem is the distance only then only one parameter is needed for refinement of lattice parameters. I do think that microED has good potential. However engineering problems need to be sorted out (detector, crystal handling, rotation etc). When the problem becomes urgent then I can coniblue working on this problem. I have already implemented using all data (chemistry and crystal data) for lattice refinement. They need to be tested properly. There are several issues that need to be sorted out. Regards Garib On 17 Jul 2020, at 08:29, Tim Gruene <tim.gru...@univie.ac.at<mailto:tim.gru...@univie.ac.at>> wrote: Dear Garib, thank you very much for the details! If everything goes to plan, we are going to use the Dectris QUADRO in September(ish), ideally also with some protein crystals. In ED, distance calibration is more difficult than with X-rays because of instabilities in the lens system (at least with the older instruments), and because I do not work with a parallel beam, but focus the beam onto the detector surface. This is not a very reproducible process. In those cases where I got high resolution data, the cell is often quite stable, and the distance can vary by about 5%... Best regards, Tim On Thu, 16 Jul 2020 23:21:54 +0100 Garib Murshudov <ga...@mrc-lmb.cam.ac.uk<mailto:ga...@mrc-lmb.cam.ac.uk>> wrote: One correction: Model should after molecular replacement and few cycles of refinement (perhaps with a little bir relaxed geometry, but not too much). There is an option to use a model after molecular replacement but it is being migrated to another program that will have proper tests. Regards Garib On 16 Jul 2020, at 22:34, Garib Murshudov <ga...@mrc-lmb.cam.ac.uk<mailto:ga...@mrc-lmb.cam.ac.uk>> wrote: Hi Tim, There is an option to do unit cell parameter refinement (for all six parameters in general which can only happen in P1). It is undocumented. Celrefine/lattice refine all # if you give scale instead of all then only one parameter is refined. Cellrefine select <alpha>. # use only atomic B value < Bmedian + alpha * Binterquartile_range The last command was added to to reduce effect of wrong atoms. These command should enable refinement all parameters with due account for symmetry. But I am worried about refinement of cell parameters using atomic models. The problem is that it affects B values and I think if model is not good then cells will be expanded to reduce non-bonding interactions. I think it will give biased results. For ideal case (when you deliberately change cell parameters) it worked perfectly when I tried. However, for real cases I could not convince myself to claim that it would give unbiased results. My current thought is that either a model after molecular replacement should be used or cell parameters should be refined outside using data only (then you can only make cell parameters consistent with each other). If you still would want to use refmac to do this calculations then you should do it iteratively. Refine cell, then change mtz file (different cell parameters) then refine cell again. Please also note that if you are refining cell parameters then the resolution of the data will also change (if you are refining all six parameters then changes will be anisotropic) In general it is a trivial but extremely trivial problem. Regards Garib On 16 Jul 2020, at 18:31, Tim Gruene <tim.gru...@univie.ac.at<mailto:tim.gru...@univie.ac.at> <mailto:tim.gru...@univie.ac.at>> wrote: Hi Jessica, Jens Luebben wrote cellopt for this purpose. It is available from github, https://github.com/JLuebben/CellOpt<https://urldefense.proofpoint.com/v2/url?u=https-3A__github.com_JLuebben_CellOpt&d=DwMFaQ&c=Dbf9zoswcQ-CRvvI7VX5j3HvibIuT3ZiarcKl5qtMPo&r=HK-CY_tL8CLLA93vdywyu3qI70R4H8oHzZyRHMQu1AQ&m=28BhIABmhQinqPJk7wzeZhFM9vyM4mGi8CEJ-BQRnRg&s=d4Ut6PAkZRC-x0O7-AWqdVeZDHdZLvp2ABYQcV-R_TU&e=> <https://github.com/JLuebben/CellOpt<https://urldefense.proofpoint.com/v2/url?u=https-3A__github.com_JLuebben_CellOpt&d=DwMFaQ&c=Dbf9zoswcQ-CRvvI7VX5j3HvibIuT3ZiarcKl5qtMPo&r=HK-CY_tL8CLLA93vdywyu3qI70R4H8oHzZyRHMQu1AQ&m=28BhIABmhQinqPJk7wzeZhFM9vyM4mGi8CEJ-BQRnRg&s=d4Ut6PAkZRC-x0O7-AWqdVeZDHdZLvp2ABYQcV-R_TU&e=>> It is based on the idea available in whatcheck, i.e. to optimise the unit cell parameters based on geometry restraints DFIX/DANG. Those need to be three-dimensional: I've had cases where the restraints do not span all three dimensions. In this case one of the cell parameters can refine to unrealistic values. We are quite slow on the manuscript for its reference, but for the time being, please quote the nanoArgovia (www.nanoscience.ch<https://urldefense.proofpoint.com/v2/url?u=http-3A__www.nanoscience.ch_&d=DwMFaQ&c=Dbf9zoswcQ-CRvvI7VX5j3HvibIuT3ZiarcKl5qtMPo&r=HK-CY_tL8CLLA93vdywyu3qI70R4H8oHzZyRHMQu1AQ&m=28BhIABmhQinqPJk7wzeZhFM9vyM4mGi8CEJ-BQRnRg&s=0JhZmEj0R0wCPs-R7-itEeaQAeal_2w_QxNqu8vqt4A&e=> <http://www.nanoscience.ch/<https://urldefense.proofpoint.com/v2/url?u=http-3A__www.nanoscience.ch_&d=DwMFaQ&c=Dbf9zoswcQ-CRvvI7VX5j3HvibIuT3ZiarcKl5qtMPo&r=HK-CY_tL8CLLA93vdywyu3qI70R4H8oHzZyRHMQu1AQ&m=28BhIABmhQinqPJk7wzeZhFM9vyM4mGi8CEJ-BQRnRg&s=0JhZmEj0R0wCPs-R7-itEeaQAeal_2w_QxNqu8vqt4A&e=>>) project A12.01 (A3EDPI). cellopt is called liked a shelxl job, i.e. like 'cellopt name' where name.ins and name.hkl are present in the directory. You can add some constraints to the lattice type. Refmac5 can also refine the unit cell parameters (Max Clabbers has made use of this feature), but as far as I understand, refmac5 only scales the unit cell volume isotropically - I am happy to be corrected. When you resolution is quite high, say 0.7A like what we get for zeolites and some organic compounds, you can refine the cell and the distance simultaneously, only the BEAM correlates heavily with the distance. DIALS can produce plots for the correlation between refined parameters, which is very handy for electron diffraction data. Best wishes, Tim On Thu, 16 Jul 2020 08:20:11 -0700 Jessica Bruhn <0000450e5de75376-dmarc-requ...@jiscmail.ac.uk<mailto:0000450e5de75376-dmarc-requ...@jiscmail.ac.uk> <mailto:0000450e5de75376-dmarc-requ...@jiscmail.ac.uk>> wrote: As someone working with continuous rotation electron diffraction, mostly with small molecules, I am often very concerned about the accuracy of my cell dimensions. I have to heavily restrain my experimental geometry, including the detector distance, because they are so unusual compared to X-ray setups. I also suspect that my goniometer is less able to maintain a constant speed, resulting in small errors in the oscillation per frame, especially for early and late images. I have calibrated my microscope's camera length (analogous to detector distance) with powder diffraction and even include an elliptical distortion correction in DIALS, and I validated my setup with some single crystal data. I am wondering if there is a way to refine my unit cell at the model refinement step? Most of my structures are 0.9-1.1A and are refined in SHELXL. I would think that refining my cell with the goal of bringing my bond lengths closer to ideal lengths would be helpful. Is there a way to do this? Best, Jessica On Thu, Jul 16, 2020 at 7:36 AM Edward Snell <esn...@hwi.buffalo.edu<mailto:esn...@hwi.buffalo.edu> <mailto:esn...@hwi.buffalo.edu>> wrote: Not completely related to the question but at one particular European synchrotron there were a group of beamline scientists that also kept honey bees. The wax from each hive gave very beautiful powder diffraction patterns with the scattering being similar but distinctive to each hive. I was fortunate to observe this before my data collection - this was their calibration of the beam center. In the US, many years before BluIce there was a 'jiffy' software routine that would take a powder pattern and accurately calculate the beam center. This saved one of our structures. Wax, silicon powder, and other test samples were used. If I remember correctly cryo-vials had a powder signature and a magnet with part of a vial glued to it became part of the tool kit when one would still routinely travel to the beamline. I've been saved once with the powdered silicon. We had a hutch that was completely empty when we arrived due to an unanticipated emergency. A week of beamtime turned into an amazing educational opportunity to install and align the diffractometer. The powder data proved very useful in the energy calibration. After installation and alignment, unbelievably we were able to collect our data and get a publication from it. Best, Eddie Edward Snell Ph.D. Director of the NSF BioXFEL Science and Technology Center President and CEO Hauptman-Woodward Medical Research Institute BioInnovations Chaired Professorship, University at Buffalo, SUNY 700 Ellicott Street, Buffalo, NY 14203-1102 hwi.buffalo.edu<https://urldefense.proofpoint.com/v2/url?u=http-3A__hwi.buffalo.edu_&d=DwMFaQ&c=Dbf9zoswcQ-CRvvI7VX5j3HvibIuT3ZiarcKl5qtMPo&r=HK-CY_tL8CLLA93vdywyu3qI70R4H8oHzZyRHMQu1AQ&m=28BhIABmhQinqPJk7wzeZhFM9vyM4mGi8CEJ-BQRnRg&s=CEXc5VsbtfZnH3jM5PlOm-jThbqDg87-98UfgUrZKWM&e=> <http://hwi.buffalo.edu/<https://urldefense.proofpoint.com/v2/url?u=http-3A__hwi.buffalo.edu_&d=DwMFaQ&c=Dbf9zoswcQ-CRvvI7VX5j3HvibIuT3ZiarcKl5qtMPo&r=HK-CY_tL8CLLA93vdywyu3qI70R4H8oHzZyRHMQu1AQ&m=28BhIABmhQinqPJk7wzeZhFM9vyM4mGi8CEJ-BQRnRg&s=CEXc5VsbtfZnH3jM5PlOm-jThbqDg87-98UfgUrZKWM&e=>> Phone: (716) 898 8631 Fax: (716) 898 8660 Skype: eddie.snell Email: esn...@hwi.buffalo.edu<mailto:esn...@hwi.buffalo.edu> Webpage: https://hwi.buffalo.edu/scientist-directory/snell/<https://urldefense.proofpoint.com/v2/url?u=https-3A__hwi.buffalo.edu_scientist-2Ddirectory_snell_&d=DwMFaQ&c=Dbf9zoswcQ-CRvvI7VX5j3HvibIuT3ZiarcKl5qtMPo&r=HK-CY_tL8CLLA93vdywyu3qI70R4H8oHzZyRHMQu1AQ&m=28BhIABmhQinqPJk7wzeZhFM9vyM4mGi8CEJ-BQRnRg&s=ElcUsgapRShV_muDkjmn2NpzU1FOPchaBSxpi4JshKE&e=> -----Original Message----- From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Harry Powell - CCP4BB Sent: Thursday, July 16, 2020 7:26 AM To: CCP4BB@JISCMAIL.AC.UK<mailto:CCP4BB@JISCMAIL.AC.UK> Subject: Re: [ccp4bb] Quote source inquiry Hi Does anyone bother collecting a powder image (e.g. Si powder) these days so they actually have a reference that can be used to check both the wavelength and the beam centre? Or is this considered just something that old folk do? Harry On 16 Jul 2020, at 12:19, Gerard DVD Kleywegt <ger...@xray.bmc.uu.se<mailto:ger...@xray.bmc.uu.se>> wrote: There was a case a few years ago (not too many though) where a 1.6 Å structure had been solved using an incorrect value for the wavelength (~5% too low, leading to a cell that was slightly too small for its contents to be comfortable). It was later corrected so we could compare their validation statistics. Some interesting observations: - the geometry had been very tightly restrained so that didn't give a clue about the cell error (WhatCheck only suggested a very small change) - somewhat surprisingly (I thought) the Ramachandran plot did not improve in the correct model (0.3% outliers in the wwPDB validation report), and the sidechain rotamer outliers even got worse (from 1.5 to 2.5 %) - the map looked surprisingly good for the incorrect cell - however, RSR-Z told clearly that the map was not good enough for the claimed resolution - the model had 24% outliers! (3% in the corrected model which still only put it at the ~50th percentile) - another good indicator was the clashscore (went from 44 to 7) - the original model did not include an Rfree, but the R-value (>0.3 at 1.6Å resolution) ought to have provided a clue to the crystallographers and reviewers one would think It would be interesting to see what would happen if the wavelength would be set 5% too high. --Gerard On Thu, 16 Jul 2020, Clemens Vonrhein wrote: Hi Robbie, On Wed, Jul 15, 2020 at 07:23:15PM +0000, Robbie Joosten wrote: At the same time if you have a a more relaxed approach to restraints than you might find systematic deviations in bond lengths. A test for that has been in WHAT_CHECK for decades and it actually works surprisingly well to detect cell dimension problems. Indeed. That said, the problem is uncommon now. Not so sure about that: we all rely on an accurate value of the energy/wavelength from the instrument/beamline - and if that is off (for whatever reasons) it will result in incorrect cell dimensions and a systematic deviation from the various restraints. This would even affect the best experiment done on the best crystal ... so fairly easy to spot at the refinement stage, especially if such an energy/wavelength offset is constant over a long period of time on a given instrument. To spot this at the data collection stage one would hope that at some point a crystal with very pronounced ice-rings will be looked at properly (and the fact these are not where we expect them to should cause some head-scratching). Cheers Clemens ##################################################################### ### To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1<https://urldefense.proofpoint.com/v2/url?u=https-3A__www.jiscmail.ac.uk_cgi-2Dbin_WA-2DJISC.exe-3FSUBED1-3DCCP4BB-26A-3D1&d=DwMFaQ&c=Dbf9zoswcQ-CRvvI7VX5j3HvibIuT3ZiarcKl5qtMPo&r=HK-CY_tL8CLLA93vdywyu3qI70R4H8oHzZyRHMQu1AQ&m=28BhIABmhQinqPJk7wzeZhFM9vyM4mGi8CEJ-BQRnRg&s=7J_iHpUksmfiCsac2zJu51Pv23UEE0kmUQI9VqZ8kfA&e=> This message was issued to members of www.jiscmail.ac.uk/CCP4BB<https://urldefense.proofpoint.com/v2/url?u=http-3A__www.jiscmail.ac.uk_CCP4BB&d=DwMFaQ&c=Dbf9zoswcQ-CRvvI7VX5j3HvibIuT3ZiarcKl5qtMPo&r=HK-CY_tL8CLLA93vdywyu3qI70R4H8oHzZyRHMQu1AQ&m=28BhIABmhQinqPJk7wzeZhFM9vyM4mGi8CEJ-BQRnRg&s=uRjQH-mPJ7PsIiAvaVndJyd_At4rHFmG8lTdAW_5FwI&e=>, a mailing list hosted by www.jiscmail.ac.uk<https://urldefense.proofpoint.com/v2/url?u=http-3A__www.jiscmail.ac.uk_&d=DwMFaQ&c=Dbf9zoswcQ-CRvvI7VX5j3HvibIuT3ZiarcKl5qtMPo&r=HK-CY_tL8CLLA93vdywyu3qI70R4H8oHzZyRHMQu1AQ&m=28BhIABmhQinqPJk7wzeZhFM9vyM4mGi8CEJ-BQRnRg&s=kuXBZGb59RnCOVVC4sS-4Q25WlubSd1eHs1MeJDAvis&e=>, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/<https://urldefense.proofpoint.com/v2/url?u=https-3A__www.jiscmail.ac.uk_policyandsecurity_&d=DwMFaQ&c=Dbf9zoswcQ-CRvvI7VX5j3HvibIuT3ZiarcKl5qtMPo&r=HK-CY_tL8CLLA93vdywyu3qI70R4H8oHzZyRHMQu1AQ&m=28BhIABmhQinqPJk7wzeZhFM9vyM4mGi8CEJ-BQRnRg&s=_keN9yWBTwbztrdqr7huMyzriYNxrPyVlPeTC7Lq-Tg&e=> Best wishes, --Gerard ****************************************************************** Gerard J. 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