Project M
Published October 22, 2025 | Version v1
Dataset Open

578449-mythen_summed.xye

Creators

  • 1. Diamond Light Source
  • 2. Rosalind Franklin Institute
  • 3. Wellcome Trust
  • 4. European Synchrotron Radiation Facility

Files

Files (739.4 kB)

Name Size Download all
md5:a601785b209d05fdc842fddbf02b493f
739.4 kB Download

Additional details

Domain Specific Metadata

 
Property Value
Number of elements 3
Elements C
Ca
O
Elements ratios 0.2
0.2
0.6
Instrument synchrotron Diamond Light Source (https://www.diamond.ac.uk/Home.html)
Instrument beamline I11 (https://www.diamond.ac.uk/Instruments/Crystallography/I11/layout.html)
Instrument calibrant Si640c (https://tsapps.nist.gov/srmext/certificates/archives/640c.pdf)
Instrument wavelength 0.82571125
Instrument detector Mythen II Position Sensitive Detector
Instrument zero error 0.0032767863
Instrument zero error - further information Calibration of Si640c (https://tsapps.nist.gov/srmext/certificates/archives/640c.pdf) dataset: 578401-mythen_summedSILICON640C.xye (https://zenodo.org/records/7871450/files/578401-mythen_summedSILICON640C.xye)
Instrument axial divergence 3.26757331
Additive - label Lys
Additive - concentration 1.75
Additive - ChEBI URL https://www.ebi.ac.uk/chebi/CHEBI:18019
Additive - ChEBI molecule class URLs https://www.ebi.ac.uk/chebi/CHEBI:15705
https://www.ebi.ac.uk/chebi/CHEBI:83813
https://www.ebi.ac.uk/chebi/CHEBI:22658
https://www.ebi.ac.uk/chebi/CHEBI:25094
Additive - ChEBI molecule class names L-α-amino acid
proteinogenic amino acid
aspartate family amino acid
lysine
Additive - name L-lysine
Additive - IUPAC name (2S)-2,6-diaminohexanoic acid
Additive - formula C6H14N2O2
Additive - mass 146.19
Additive - canonical SMILES NCCCCC@H (N)C(=O)O
Additive - standard InChI InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
Additive - standard InChIKey KDXKERNSBIXSRK-YFKPBYRVSA-N
Calcite phase present True
Calcite unit-cell length a 4.9974
Calcite unit-cell length b 4.9974
Calcite unit-cell length c 17.05612
Calcite unit-cell angle alpha 90.0
Calcite unit-cell angle beta 90.0
Calcite unit-cell angle gamma 120.0
Calcite weight percentage 64.9926
Vaterite phase present True
Vaterite unit-cell length a 4.12666
Vaterite unit-cell length b 4.12666
Vaterite unit-cell length c 8.47317
Vaterite unit-cell angle alpha 90.0
Vaterite unit-cell angle beta 90.0
Vaterite unit-cell angle gamma 120.0
Vaterite weight percentage 35.0074
Structure ID 578449-mythen_summed
Descriptive chemical formula CaCO3
Reduced chemical formula CCaO3
Hill chemical formula CCaO3
Anonymous chemical formula A3BC
Weighted pattern R-factor (R_wp) 5.81524
Goodness of Fit 7.24516
Maximum Intensity 1560078.3173419998
Additive - pKa (COOH group) 2.15
Additive - pKb (NH2 group) 9.16
Additive - pKc (other group) 10.67
Additive - pI 9.74
Degree of Crystallinity 57.72588