Crystallography

The branch of science that deals with the geometric description of crystals and their internal arrangement. (McGraw-Hill Dictionary of Scientific... | Contact experts in Crystallography to get answers

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Questions related to Crystallography

About Microscale Thermophoresis ???

Which software I can used for this kind of graph making other than affinity analysis softwere?????

08 December 2023 4,471 1 View

What is drug % crystallinity ?

How can I confirm that drug loaded into formulat is in amorphous or crystalline form without carrying out XRD,knowing that that DSC & FTIR are done

31 October 2022 3,382 3 View

How to convert ShengBTE format FC2 and FC3 to alamode format?

Hi, everyone Is there any code or script to convert ShengBTE format FC2 and FC3 to alamode format? I know alamode format force constant can be converted into ShengbTE format，which can be searched...

14 June 2022 8,485 0 View

Can we use Alphafold for molecular replacement?

Since Alphafold 2 can make accurate enough predictions for most of the protein targets, can we use the prediction result for molecular replacement instead of using the experimental phasing method?...

28 July 2021 3,402 0 View

How to distinguish long range force and short range force constant in phonon dispersion?

Usually, we can use non-analytical term correction to get LO-TO spliting when we calculate phonon dispersion. I am confused that how to distinguish long range force and short range force constant...

16 May 2021 510 0 View

How to use hiphive package to calculate phonon dispersion of a material using DFT?

Any tutorial on this?

11 May 2021 7,052 4 View

How to find a model for molecular replacement ?

Can anyone tell me how to find a model for MR? If I start with a sequence alignment, how do I find out which target has a structure that has been solved? vs if I start with a search in PDB, how do...

01 April 2021 1,200 3 View

Why Austenite grains in steel show much more twinning than ferrite grains?

It is oftentimes said to be a distinctive metallographic trait that differentiates a fully austenitic and a fully felly ferritic steel without etching that might distinguish between two. Why...

03 March 2021 1,058 2 View

Modelling of proton disorder from SCXRD data?

Hi Is it possible to model a proton disorder from the single crystal X-ray diffraction data? We don't have access to neutron diffraction. #crystallography #SCXRD #refinement of structures Thanks

13 December 2020 9,669 3 View

How do I determine the d spacing and ultimately the hkl values of monocrystalline materials from the SAED pattern?

Below I've attached the image I got from SAED of my material and I'm trying to determine the d spacing and ultimately its hkl values. I used Fiji image J TEM suite for my other samples which were...

26 November 2020 6,524 3 View

Can MST capillary be reused?

Dear All, I would like to determine the stoichiometry and Kd of few types of protein complexes which will consume quite a lot of capillaries and I think my boss may kill wanna kill me for...

24 November 2020 7,628 3 View

Is it possible to perform total RNA (Transcriptome) crystallography??

The current state of the art is exploring the three-dimensional structure of RNA by x-ray crystallography.

01 September 2020 3,167 2 View

Is it natural to observe shifts in spin-orbit splitting values of an element for different stoichiometries or compounds containing that element?

Hello, In XPS measurements, I am observing consistent shifts in spin-orbit splitting values for different oxides of the same base element. I'm being told by many that this is not possible, that...

26 May 2020 4,490 3 View

Social Distancing: what impact for Privacy?

Social distancing now enforced in many countries requires that there is a minimum distance between people in any public place. 1. Distancing and density A consequence of social distancing, when...

02 April 2020 9,976 29 View

Monitor conformational changes in a protein influenced by pH?

I work with a protein that apparently likes acidic pH and I suspect that it do change its structural conformational when I change the pH. Apart from crystallography, NMR, circular dichroism, gel...

20 March 2020 6,388 3 View

How to calculate the planar disregistries between y-AI2O3 and Al3Ti?

I would like to calculate the planar disregistries between y-AI2O3 and Al3Ti with the aid of the disregistry model of two-dimensional lattices proposed by Bramfitt, to evaluate the nucleation...

07 December 2019 3,712 4 View

Oxidation at positive potential versus negative potential in ciclic voltammetry?

Hello I am trying to characterize an oxidation reaction by ciclic voltammetry which in principle is not reversible. According to the literature, the oxidation peak should appear at negative...

08 October 2019 9,333 7 View

Is a tetrahedron uniquely defined if all length of one triangle and all three angles between the edges of the opposite corner are known?

Known are the length in a triangle ABC of a tetrahedron ABCD, i.e., also all angles between A, B and C are known. The position of D is, however, unknown, but the angles between all edges to D,...

27 July 2019 6,434 3 View

What should I do when denaturing a protein solution that whitens throughout the days?

As title mentioned, I have done separation by centrifugation right after the mechanical lysis since I knew the protein of interest was chiefly appeared as inclusion bodies. This was my first time...

05 March 2019 368 9 View

How to add constraint while using fullprof? What the meaning of the factor?

I'm trying to refine the structural of BaFe(12-x)TixO19 (x=0, 0.2, 0.4, 0.6, 0.8) using fullprof, how to use constraint to reflect the change of x?

03 March 2019 4,715 1 View

How do I get positions of atoms in a crystal if I only know Hermann Mauguin or space group of the crystal?

I can see a lot of information for one specific space group on the 'international table of crystallography'. Say I know the space group of a crystal from XRD analysis, and I want to calculate...

13 February 2019 6,443 7 View

What are the general rules for basis set selection in DFT,TD-DFT job performing for Schiff base type ligand and its metal complex?

What will be thew 1. Job type 2.Method 3. solvation etc... in Gaussian software

15 January 2019 7,775 3 View

Does anyone have experience with trouble shooting hanging drop crystallography?

Hi all, I am currently working on 14-3-3 sigma protein. I have obtained good diffraction (2.15 A) from a sitting drop Bis-tris propane (BTP) screening plate. The conditions are 26% PEG400, 5%...

08 January 2019 1,987 7 View

Sodium chloride crystals and UV detection?

Do anyone know, will sodium chloride crystals shine in the UV light during crystallography? In my crystallography Project, i see Crystals. But i have sodium chloride 100 mM, Tris 10 mM (pH8,0) in...

02 January 2019 4,900 4 View

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