Re: [ccp4bb] Rietveld refinement of polycrystalline electron diffraction data

[Paulina Dominiak]

Dear Kamil and Dimitris,

I wonder what kind of scattering factors are mentioned below programs 
using for Rietfveld refinement? Are these from IT for electron scattering?


Best,

Paulina


W dniu 12.11.2020 o 07:35, Dimitris Triandafillidis pisze:

Dear Kamil,

Since you have an initial model that is presumably close to what you 
expect to find in your sample, then Rietveld refinement is the right 
choice. In cases where no initial model is available, other types of 
refinement are suitable, such as Pawley or Le Bail, which refine 
lattice and peak shape parameters only.


Regarding the order in which parameters are introduced to a fit, a 
good starting point would be:

- lattice parameters and zero shift
- peak shape parameters and scale factor
- background terms
- atomic positions
Depending on the quality of your data and the nature of your sample, 
more parameters could be refined (i.e. atomic displacement parameters, 
preferred orientation, absorption etc.).


My suggestion would be to get a better understanding of the effect of 
each parameter to the fit, in order to troubleshoot your refinement 
more effectively. For example, peak positions depend on lattice 
parameters (and space group setting), therefore refining e.g. the 
scale factor would not help much if expected peak positions are in the 
wrong place. The following article might be helpful to you.
McCusker, L.B., Von Dreele, R.B., Cox, D.E., Louër, D., Scardi, P., 
1999. Rietveld refinement guidelines. Journal of Applied 
Crystallography 32, 36–50. https://dx.doi.org/10.1107/S0021889898009856


As for the single peak not being explained by the fit, it could be due 
to deviations in lattice parameters, but in that case more than one 
peak would not match. If every other peak fits nicely and only one 
does not, I would think that it is due to coexistance of a second, 
trace, crystalline phase in the sample. In most refinement software 
you have the option of excluding a peak from refinement. Refining 
atomic positions would not help, as these change the relative peak 
intensities, not peak positions. However, if you could share a few 
images of the fit, it would really help to better understand what's 
going on.


Finally, with regards to software, you could also try GSAS 
. It is one of the 
most widely used software for powder diffraction and it is free. There 
is also a mailing list 
, consisting 
mainly of powder diffractionists, and a handful collection of 
tutorials 
.


Best wishes,
Dimitris


On Thu, Nov 12, 2020 at 12:18 AM Kamil Krawczyk 
mailto:kamil.krawczyk7...@gmail.com>> 
wrote:


Hello!

First, apologies if the scope of the question is beyond that of
the listserv - I was recommended this discussion page through a
colleague.

I am incredibly new to refinement, and have been trying to employ
the use of Rietveld refinement to better determine the crystal
structure of my lead sulfide (PbS) quantum dots. Data was acquired
as images on a home-built tabletop time-resolved electron
diffraction setup, and converted to diffractogram through a
combination of center finding and background subtraction. However,
since these are small (~ 5 nm), and we are certainly sampling the
ensemble average (as our focused beam is about 120 um in
diameter), our pattern is that of a polycrystalline sample.

>From what I've encountered in my research, Rietveld is best
suited for this case. I have taken an initial structure as
inferred from literature/the bulk and refined that (relatively
successfully to a Rwp value of ~2 - 6%). I do have a few questions
regarding this process as I believe I am not being as rigorous as
possible:

- is there a 'best practices' order of refinement operations? e.g.
refine the lattice parameters first, then peak profiles, etc.
- there is a single peak that is not matching (likely due to a
slight deviation in atomic positions from the expected simple
cubic structure) - is refinement capable of moving individual
atoms or clusters of atoms to better match a small, unaccounted
for reflection?

For what it's worth, I have been using Reflex in Materials Studio;
if there is a more appropriate software for this application, I
would be happy to hear!

If any additional clarification is need, I'll fill it in!

Best,
Kamil



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Re: [ccp4bb] Rietveld refinement of polycrystalline electron diffraction data

[Dimitris Triandafillidis]

Dear Kamil,

Since you have an initial model that is presumably close to what you expect
to find in your sample, then Rietveld refinement is the right choice. In
cases where no initial model is available, other types of refinement are
suitable, such as Pawley or Le Bail, which refine lattice and peak shape
parameters only.

Regarding the order in which parameters are introduced to a fit, a good
starting point would be:
- lattice parameters and zero shift
- peak shape parameters and scale factor
- background terms
- atomic positions
Depending on the quality of your data and the nature of your sample, more
parameters could be refined (i.e. atomic displacement parameters, preferred
orientation, absorption etc.).

My suggestion would be to get a better understanding of the effect of each
parameter to the fit, in order to troubleshoot your refinement more
effectively. For example, peak positions depend on lattice parameters (and
space group setting), therefore refining e.g. the scale factor would not
help much if expected peak positions are in the wrong place. The following
article might be helpful to you.
McCusker, L.B., Von Dreele, R.B., Cox, D.E., Louër, D., Scardi, P., 1999.
Rietveld refinement guidelines. Journal of Applied Crystallography 32,
36–50. https://dx.doi.org/10.1107/S0021889898009856

As for the single peak not being explained by the fit, it could be due to
deviations in lattice parameters, but in that case more than one peak would
not match. If every other peak fits nicely and only one does not, I would
think that it is due to coexistance of a second, trace, crystalline phase
in the sample. In most refinement software you have the option of excluding
a peak from refinement. Refining atomic positions would not help, as these
change the relative peak intensities, not peak positions. However, if you
could share a few images of the fit, it would really help to better
understand what's going on.

Finally, with regards to software, you could also try GSAS
. It is one of the most
widely used software for powder diffraction and it is free. There is
also a mailing
list , consisting
mainly of powder diffractionists, and a handful collection of tutorials
.

Best wishes,
Dimitris


On Thu, Nov 12, 2020 at 12:18 AM Kamil Krawczyk <
kamil.krawczyk7...@gmail.com> wrote:

> Hello!
>
> First, apologies if the scope of the question is beyond that of the
> listserv - I was recommended this discussion page through a colleague.
>
> I am incredibly new to refinement, and have been trying to employ the use
> of Rietveld refinement to better determine the crystal structure of my lead
> sulfide (PbS) quantum dots. Data was acquired as images on a home-built
> tabletop time-resolved electron diffraction setup, and converted to
> diffractogram through a combination of center finding and background
> subtraction. However, since these are small (~ 5 nm), and we are certainly
> sampling the ensemble average (as our focused beam is about 120 um in
> diameter), our pattern is that of a polycrystalline sample.
>
> From what I've encountered in my research, Rietveld is best suited for
> this case. I have taken an initial structure as inferred from
> literature/the bulk and refined that (relatively successfully to a Rwp
> value of ~2 - 6%). I do have a few questions regarding this process as I
> believe I am not being as rigorous as possible:
>
> - is there a 'best practices' order of refinement operations? e.g. refine
> the lattice parameters first, then peak profiles, etc.
> - there is a single peak that is not matching (likely due to a slight
> deviation in atomic positions from the expected simple cubic structure) -
> is refinement capable of moving individual atoms or clusters of atoms to
> better match a small, unaccounted for reflection?
>
> For what it's worth, I have been using Reflex in Materials Studio; if
> there is a more appropriate software for this application, I would be happy
> to hear!
>
> If any additional clarification is need, I'll fill it in!
>
> Best,
> Kamil
>
> 
>
> To unsubscribe from the CCP4BB list, click the following link:
> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1
>
> This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a
> mailing list hosted by www.jiscmail.ac.uk, terms & conditions are
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>



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[ccp4bb] CASP14 (Critical Assessment of protein Structure Prediction) Conference: Nov 30 - Dec 4

[Andriy Kryshtafovych]

Following ground-breaking developments in 2018 (CASP13), CASP14 will 
present another round of exciting progress in the field. The conference 
will be virtual and will run from November 30 through December 4, 2020.


There will be a limited number of talks and discussions each day, 
lasting a total of not more than 4 hours. The session times are 
10:00AM-2:00PM (EST); 16:00-20:00 (CET). Poster breakouts and extra 
discussions will be arranged before and after the formal sessions.


The purpose of the conference is to analyze and discuss the outcome of 
the CASP14 community experiment. Assessors will report on the accuracy 
of protein structure modeling in a number of categories, including 
three-dimensional structure, structure refinement, modeling of protein 
complexes, and the ability of models to provide functional insight. Deep 
learning has already made a major impact in this field and will be a 
theme of the meeting. In addition to the assessments, there will be 
talks from modeling groups, posters, round tables, and extensive 
discussions. The program is being finalized and will be available on the 
Prediction Center website.


We hope that the conference will generate ongoing interest group 
activities. There will be a follow-up in-person meeting next summer, 
Covid-19 permitting.


Register for CASP14 using the Prediction Center website 
https://predictioncenter.org/casp14


CASP14 organizers

John Moult, Krzysztof Fidelis, Andriy Kryshtafovych, Torsten Schwede, 
Maya Topf




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Re: [ccp4bb] (off-topic) beamline for XAFS

[Jan Kern]

Dear Banu,
I would recommend looking also at SSRL beam line 7-3 and 9-3 as they are
well set up for protein EXAFS.
Greetings,
Jan

On Tue, Nov 10, 2020 at 11:03 AM PULSARSTRIAN 
wrote:

> Dear all,
>   Sorry for the off topic.
> Looking for suggestions on beamlines for XAFS on proteins with [4Fe-4S]
> clusters:
> I have two options, one at BNL and another at APS@ANL.
> At BNL, I think 6-BM (BMM) seems to be more for biological samples on
> metalloproteins on the other hand, ANL has several beamlines for XAFS, and
> not sure which one is the best for [4Fe-4S] proteins.
> Any suggestions on these beamlines for XAFS on [4Fe-4S] proteins, would be
> a great help.
>
> Regards,
> Bhanu
>
> --
>
> To unsubscribe from the CCP4BB list, click the following link:
> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1
>



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[ccp4bb] Rietveld refinement of polycrystalline electron diffraction data

[Kamil Krawczyk]

Hello!

First, apologies if the scope of the question is beyond that of the listserv - 
I was recommended this discussion page through a colleague.

I am incredibly new to refinement, and have been trying to employ the use of 
Rietveld refinement to better determine the crystal structure of my lead 
sulfide (PbS) quantum dots. Data was acquired as images on a home-built 
tabletop time-resolved electron diffraction setup, and converted to 
diffractogram through a combination of center finding and background 
subtraction. However, since these are small (~ 5 nm), and we are certainly 
sampling the ensemble average (as our focused beam is about 120 um in 
diameter), our pattern is that of a polycrystalline sample.

From what I've encountered in my research, Rietveld is best suited for this 
case. I have taken an initial structure as inferred from literature/the bulk 
and refined that (relatively successfully to a Rwp value of ~2 - 6%). I do have 
a few questions regarding this process as I believe I am not being as rigorous 
as possible:

- is there a 'best practices' order of refinement operations? e.g. refine the 
lattice parameters first, then peak profiles, etc.
- there is a single peak that is not matching (likely due to a slight deviation 
in atomic positions from the expected simple cubic structure) - is refinement 
capable of moving individual atoms or clusters of atoms to better match a 
small, unaccounted for reflection?

For what it's worth, I have been using Reflex in Materials Studio; if there is 
a more appropriate software for this application, I would be happy to hear!

If any additional clarification is need, I'll fill it in! 

Best,
Kamil



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Re: [ccp4bb] Apple Silicon / XQuartz / X11 / CCP4

[Alwyn Jones]

> On 11 Nov 2020, at 10:21, Antony Oliver  wrote:
> 
> Perhaps this is a little too soon, but does anyone know if the new M1 
> system-on-a-chip will continue to run XQuartz/X11 + the CCP4 program suite + 
> other crystallography / EM software? 

A greater concern may be lack of support for OpenGL/GLUT

Alwyn Jones
al...@xray.bmc.uu.se
http://xray.bmc.uu.se/alwyn



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[ccp4bb] Help us help you: write support for Ultra-XChem beamline in Diamond-II

[Frank von Delft]

Dear all - please *help us help you*:

 * Some of you have used and even liked Diamond's XChem facility for
   crystal-based fragments screening.

 * Some of you have wanted to use it but didn't know how or didn't get
   time.

 * Lots and lots of you hope your crystallography will turn into
   chemical biology and drug discovery.

If you're one of those: *s*how your support for a lighting-fast XChem 
beamline in Diamond-II:


1. Dial in to the webinar next Monday 4pm (/details below/)
2. Sign up to the Interest Group (/here
   
//or
   linked below/)
3. Drop us statements of support (in this form
   

   or linked from here
   
)
4. Retweet this
   


Diamond-II is planning to upgrade and reinvent, by mid-2027; this 
includes new and upgraded beamlines - and rebuilding I04-1 as K04.  It 
should increase XChem throughput up to 15x, which means far bigger XChem 
fragment screens for far more of your projects, and (we conclude) far 
more of your chemical biology and drug discovery, much accelerated (e.g. 
this ).


We're about to submit the science case - and we're seeking as many 
statements of support as possible.


Please spread the word:  circulate to all your colleagues in chemistry 
and drug design and chemical biology - in fact, this touches so many 
discplines, you can probably send to just about everybody you work with...


Thank you for your help!
Frank


Prof Frank von Delft
Professor for Structural Chemical Biology
Principal Beamline Scientist: I04-1/XChem
Diamond Light Source

Principal Investigator: Protein Crystallography
Centre for Medicines Discovery
Oxford University





 Forwarded Message 
Subject:Diamond-II Webinar: K04 Beamline Rebuild for Ultra-XChem
Date:   Mon, 9 Nov 2020 09:54:39 +
From:   Diamond Communications 
Reply-To:   Diamond Communications 
To: frank.von-de...@diamond.ac.uk




 Diamond-II Webinar: K04 Beamline Rebuild for Ultra-XChem

*Monday 16th November 2020, 16:00-17:00
Click here to visit the event page 
*


Dear Colleagues,

Structural and chemical biologists and medicinal chemists are warmly 
invited to this webinar, which will describe the rebuilding of beamline 
I04-1 as K04 for Diamond-II. The project will achieve ultra-high 
throughput XChem fragment screening and thereby help drive routine and 
rapid pre-clinical impact in structure-based drug discovery and chemical 
biology. Diamond-II 
is 
a coordinated programme of development that includes a major upgrade of 
the storage ring to deliver low emittance at higher energy, along with a 
range of rebuilt and enhanced beamlines. The K04/XChem project is part 
of a transformational change for the MX and XChem communities, and 
attendance and feedback are highly encouraged.


*Proposal background*
The K04/XChem flagship builds on the success and oversubscription of the 
XChem fragment screening facility 
, 
developed in tandem with the evolution of beamline I04-1. The facility 
provides a world-unique offering for structure-based drug design, and is 
in heavy academic and industrial demand, with the resilience to support 
significant COVID 
work 
 during 
lockdown.


The Diamond-II machine configuration necessitates removing beamline 
I04-1, providing the opportunity to rebuild it on the new K04 straight, 
delivering a beamline of vastly increased flux and brilliance, along 
with extreme automation. The resulting order-of-magnitude increase in 
throughput will fundamentally shift the scientific scope of 
crystallographic fragment screening. On the one hand, a far larger range 
of classes of drug targets will become viable, even when diffraction is 
weak. On the other hand, routinely large experiments will help achieve 
the coming revolution in rational drug discovery, by allowing all key 
interactions and conformations to be observed in 3D up front, providing 
the raw data that future algorithms will be able to exploit to design 
clinic-ready drug candidates from scratch


*User community input & webinar*
In order to provide you with more 

[ccp4bb] X-ray Crystallography position at Boehringer Ingelheim in Vienna

[Jark Böttcher]

Dear all,

Boehringer Ingelheim is looking for an enthusiastic scientist in the field of 
protein crystallography. The candidate should complement our structural 
research team and share our ambition to drug the "big four" causes of cancer – 
RAS, P53, MYC and beta-Catenin.

https://boehringer-ingelheim.talentry.com/app/talent/s/dducnicjcxv1i6mqkzxatu/jobs/178521/details

Tasks & responsibilities
-Determine and/or interpret atomic structures of new proteins and 
protein-ligand complexes
-Devise and implement creative Structure Based Drug Design (SBDD) campaigns and 
workflows in hit finding and drug design projects to accelerate the delivery of 
clinical candidates
-Advise and guide medicinal chemists in structural data interpretation and 
compound design
-Manage and steer collaboration projects with external partners
-Contribute to novel targets and game-changing new technologies
-Present at external scientific meetings and publish in peer-reviewed journals

We are very much looking forward to exciting applications.

Best wishes,

Jark Böttcher



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Re: [ccp4bb] Apple Silicon / XQuartz / X11 / CCP4

[Harry Powell - CCP4BB]

Hi

To be fair to Apple, the original Rosetta that allowed Power PC executables to 
run on their Intel chipped computers worked really well. I still have a machine 
that can run Snow Leopard (OSX 10.6.8), which uses Rosetta to run a very old 
version of PPC MS Word. The main issue appears to be speed - it’s much slower 
than on a native PPC machine (but actually not noticeably slower than a recent 
Intel version of MS Word running on the same machine under High Sierra).

More seriously, I think some older versions of gcc (e.g. 4+) have been ported 
to run on Apple chips (for IOS devices), but ports of newer versions (e.g. gcc 
10) are not yet available. It’s probably not reasonable to expect Intel to port 
their compilers…

Harry

> On 11 Nov 2020, at 09:25, Winter, Graeme (DLSLtd,RAL,LSCI) 
>  wrote:
> 
> Hi Antony
> 
> In theory (TM) things should just work with Rosetta 2 - how well they work is 
> a matter for some debate and I think there will be a lot of eyes on non-Apple 
> benchmarks of this system. 
> 
> I would guess though that it will be inevitable that we (DIALS, CCP4, the 
> community, …) need to natively support the system eventually as these are 
> pretty popular type machines. Also, I suspect the M2 or whatever will appear 
> in higher end MacBook pro’s could be very interesting
> 
> I’d certainly say ignoring the new architecture would be a poor choice…
> 
> Cheers Graeme
> 
>> On 11 Nov 2020, at 09:21, Antony Oliver  wrote:
>> 
>> Perhaps this is a little too soon, but does anyone know if the new M1 
>> system-on-a-chip will continue to run XQuartz/X11 + the CCP4 program suite + 
>> other crystallography / EM software? Will CCP4 continue to support the 
>> platform?
>> 
>> (a quick check of the GitHub page indicates that there is already an ARM64 
>> implementation of XQuartz)
>> 
>> I am not in a rush to purchase the newly announced computers, but am keen to 
>> understand if we are going to need to future-proof ourselves when the entire 
>> family moves over to the new hardware.
>> 
>> With thanks,
>> 
>> Antony.
>> 
>> 
>> 
>> To unsubscribe from the CCP4BB list, click the following link:
>> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1
>> 
>> This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing 
>> list hosted by www.jiscmail.ac.uk, terms & conditions are available at 
>> https://www.jiscmail.ac.uk/policyandsecurity/
> 
> 
> -- 
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> privileged material, and are for the use of the intended addressee only. If 
> you are not the intended addressee or an authorised recipient of the 
> addressee please notify us of receipt by returning the e-mail and do not use, 
> copy, retain, distribute or disclose the information in or attached to the 
> e-mail.
> Any opinions expressed within this e-mail are those of the individual and not 
> necessarily of Diamond Light Source Ltd. 
> Diamond Light Source Ltd. cannot guarantee that this e-mail or any 
> attachments are free from viruses and we cannot accept liability for any 
> damage which you may sustain as a result of software viruses which may be 
> transmitted in or with the message.
> Diamond Light Source Limited (company no. 4375679). Registered in England and 
> Wales with its registered office at Diamond House, Harwell Science and 
> Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom
> 
> 
> 
> 
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Re: [ccp4bb] Apple Silicon / XQuartz / X11 / CCP4

[Winter, Graeme (DLSLtd,RAL,LSCI)]

Hi Antony

In theory (TM) things should just work with Rosetta 2 - how well they work is a 
matter for some debate and I think there will be a lot of eyes on non-Apple 
benchmarks of this system. 

I would guess though that it will be inevitable that we (DIALS, CCP4, the 
community, …) need to natively support the system eventually as these are 
pretty popular type machines. Also, I suspect the M2 or whatever will appear in 
higher end MacBook pro’s could be very interesting

I’d certainly say ignoring the new architecture would be a poor choice…

Cheers Graeme

> On 11 Nov 2020, at 09:21, Antony Oliver  wrote:
> 
> Perhaps this is a little too soon, but does anyone know if the new M1 
> system-on-a-chip will continue to run XQuartz/X11 + the CCP4 program suite + 
> other crystallography / EM software? Will CCP4 continue to support the 
> platform?
> 
> (a quick check of the GitHub page indicates that there is already an ARM64 
> implementation of XQuartz)
> 
> I am not in a rush to purchase the newly announced computers, but am keen to 
> understand if we are going to need to future-proof ourselves when the entire 
> family moves over to the new hardware.
> 
> With thanks,
> 
> Antony.
> 
> 
> 
> To unsubscribe from the CCP4BB list, click the following link:
> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1
> 
> This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing 
> list hosted by www.jiscmail.ac.uk, terms & conditions are available at 
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please notify us of receipt by returning the e-mail and do not use, copy, 
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Any opinions expressed within this e-mail are those of the individual and not 
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Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments 
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[ccp4bb] Apple Silicon / XQuartz / X11 / CCP4

[Antony Oliver]

Perhaps this is a little too soon, but does anyone know if the new M1 
system-on-a-chip will continue to run XQuartz/X11 + the CCP4 program suite + 
other crystallography / EM software? Will CCP4 continue to support the platform?

(a quick check of the GitHub page indicates that there is already an ARM64 
implementation of XQuartz)

I am not in a rush to purchase the newly announced computers, but am keen to 
understand if we are going to need to future-proof ourselves when the entire 
family moves over to the new hardware.

With thanks,

Antony.



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[ccp4bb] Postdoctoral position on bioinformatics in the microMX beamline at ALBA synchrotron

[Judith Juanhuix]

We are offering a postdoc position (2+3 years) within the XAIRA beamline group 
at the ALBA synchrotron to develop a powerful data analytics system that 
automatically pipeline and process the beamline data to biologically 
interpretable results. The beamline will deliver a X-ray beam in a spot size 
of ~1 μm and aims at providing the best conditions for challenging techniques 
in macromolecular crystallography (MX) such as low diffracting micron-sized 
crystals, native phasing and fixed-target serial crystallography.

MORE INFORMATION and APPLICATION at:

https://public.cells.es/jobs/#!/jobs/postdoctoral-researcher-position-at-xaira-beamline

FUNCTION

As the successful candidate, you will work with a team of ALBA experts and 
external collaborators to build up the data acquisition and analysis pipelines 
of the macromolecular crystallography beamlines on a new high performance 
computing system. You will also participate in developing the data analytics 
systems of other stations having similar requirements such as the soft X-ray 
tomography (MISTRAL) beamline and the planned hard X-ray tomography (FAXTOR) 
beamline and the cryoelectron microscope. You will develop your own scientific 
program aligned with the groups, sections, and facilities goals and, once XAIRA 
is in operation, support users mainly, but not exclusively, related with your 
own scientific interests. In this diverse, highly interactive team, you will 
have excellent conditions to refine your scientific expertise, the technical 
and computational background, and most importantly build a broad and carrying 
network for your future scientific career. Specifically, you will

• Design, commission, develop and maintain the XAIRA data acquisition, storage 
and analysis system
• Participate in the integration of this data analytics system in the XAIRA 
beamline control system
• Proactively participate in the data analysis system of other beamlines at 
ALBA with similar requirements.
• Collaborate with the specifications and commissioning of the new High 
Performance Computing (HPC) system on which the beamline data analytics 
system will run
• Provide, once XAIRA is under operation, support to the general and industrial 
users in ALBA MX beamlines (XAIRA and XALOC) as a Local Contact.
• Develop your own scientific program which will be strongly aligned with the 
scientific program of the beamline and in the larger context of the section 
and facility. In details this includes, developing the research plan, 
contributing to the preparation of experimental proposals applying for general 
user beamtime at ALBA and/or other facilities, and contributing to the 
analysis and publication of the results.
• Engage in the beamline research program, national and European projects and 
collaborations. This may also include the initiation of new projects if 
appropriate.

QUALIFICATIONS

• The applicant must have a doctorate in computational biology, bioinformatics 
or related disciplines.
• Proficient in managing large sets of data using own code and/or the current 
software on bioinformatics, proteomics and structural biology.
• Previous experience in analysing macromolecular crystallography datasets
• Ability to propose and conduct an independent research program using the MX 
instrumentation and the ALBA biolab, ideally focused towards regulation of 
transcription, bacterial conjugation and protein-ligand interactions.
• A good level of English both written and spoken is a must. The working 
language at ALBA is English.
• Good interpersonal skills and capabilities to work in a group, adaptability 
to a multidisciplinary environment, sense of responsibility and capabilities 
to work in a group as well as to work independently.



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