Replication data for: Solid-state-NMR validation of OPLS4 - Structure of PC-lipid bilayers and its modulation by dehydrationdoi:10.18710/ETWNCUDataverseNO2024-07-302Nesterenko, Alexey; Alsaker, Nicolai Etwin; Miettinen, Markus, 2024, "Replication data for: Solid-state-NMR validation of OPLS4 - Structure of PC-lipid bilayers and its modulation by dehydration", https://doi.org/10.18710/ETWNCU, DataverseNO, V2Replication data for: Solid-state-NMR validation of OPLS4 - Structure of PC-lipid bilayers and its modulation by dehydrationdoi:10.18710/ETWNCUNesterenko, AlexeyAlsaker, Nicolai EtwinMiettinen, MarkusUniversity of Bergen2024-05-01TopSpin335772BFS2017TMT01226244/F50DataverseNOUniversity of BergenNesterenko, AlexeyNesterenko, Aleksei2024-05-06ChemistryMedicine, Health and Life SciencesNuclear Magnetic Resonance, BiomolecularDehydrationPhospholipidsPhosphatidylcholines<p>The dataset contains solid-state Nuclear Magnetic Resonance (NMR) recordings at 500 MHz from ~25 mg samples of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) in lamellar phase prepared at different hydration states (from 10 mass % to 50 mass %).</p> <p>For every sample we put R-type proton-detected local field (R-PDLF) recoupling experiments recorded with magic angle spinning (MAS) at 5 kHz. This type of experiment allows us to extract the absolute values of order parameters of every C-H bond. We also put 31P spectrum at both 0Hz and 5kHz spinning to verify the lipid phase state. Most of samples contains also recordings of 13C spectra recorded with high repetition number.</p> <p>Methodology is described in ReadMe in details.</p>2024-01-012024-09-01NMR spectra<a href="http://creativecommons.org/publicdomain/zero/1.0">CC0 1.0</a>Solid-State NMR Validation of OPLS4: Structure of PC-Lipid Bilayers and Its Modulation by Dehydration Milla Kurki, Alexey M. Nesterenko, Nicolai E. Alsaker, Tiago M. Ferreira, Sami Kyllönen, Antti Poso, Piia Bartos, and Markus S. Miettinen The Journal of Physical Chemistry B 2024 128 (50), 12483-12492 DOI: 10.1021/acs.jpcb.4c0471910.1021/acs.jpcb.4c04719Solid-State NMR Validation of OPLS4: Structure of PC-Lipid Bilayers and Its Modulation by Dehydration Milla Kurki, Alexey M. Nesterenko, Nicolai E. Alsaker, Tiago M. Ferreira, Sami Kyllönen, Antti Poso, Piia Bartos, and Markus S. Miettinen The Journal of Physical Chemistry B 2024 128 (50), 12483-12492 DOI: 10.1021/acs.jpcb.4c0471900_ReadMe.txtREADMEtext/plainPOPC-10mPs-CCP.dxchemical/x-jcamp-dxPOPC-10mPs-CINEPTRD.dxchemical/x-jcamp-dxPOPC-10mPs-CPD.dxchemical/x-jcamp-dxPOPC-10mPs-H.dxchemical/x-jcamp-dxPOPC-10mPs-PMAS.dxchemical/x-jcamp-dxPOPC-10mPs-PSTATIC.dxchemical/x-jcamp-dxPOPC-10mPs-RPDLF.dxchemical/x-jcamp-dxPOPC-10mPs.zipPOPC with 10 mass % water. 1 - standard 1H spectrum; 2 - 13C spectrum with PD (short); 3 - 2D spectrum for 1H nutation frequency calibration; 4 - 2D spectrum for 13C nutation frequency calibration; 5 - testing INEPTrD spectrum; 6 - R-PDLF spectrum; 100 - INEPTrD spectrum; 101 - CP spectrum; 102 - 13C spectrum with PD; 200 - 31P spectrum at 5kHz (referenced to H3PO4);. 201 - static 31P spectrum (referenced to H3PO4);application/zipPOPC-15mPs-CCP.dxchemical/x-jcamp-dxPOPC-15mPs-CINEPTRD.dxchemical/x-jcamp-dxPOPC-15mPs-CPD.dxchemical/x-jcamp-dxPOPC-15mPs-H.dxchemical/x-jcamp-dxPOPC-15mPs-PMAS.dxchemical/x-jcamp-dxPOPC-15mPs-PSTATIC.dxchemical/x-jcamp-dxPOPC-15mPs-RPDLF.dxchemical/x-jcamp-dxPOPC-15mPs.zipPOPC with 15 mass % water. 1 - standard 1H spectrum; 4 - 2D spectrum for 1H nutation frequency calibration; 5 - 2D spectrum for 13C nutation frequency calibration; 8 - R-PDLF spectrum; 9 - repeat of no. 4; 100 - INEPTrD spectrum; 101 - CP spectrum; 102 - 13C spectrum with PD; 201 - 31P spectrum at 5kHz (referenced to H3PO4);. 202 - static 31P spectrum (referenced to H3PO4);application/zipPOPC-22mPs-H.dxchemical/x-jcamp-dxPOPC-22mPs-PMAS.dxchemical/x-jcamp-dxPOPC-22mPs-PSTATIC.dxchemical/x-jcamp-dxPOPC-22mPs-RPDLF.dxchemical/x-jcamp-dxPOPC-22mPs.zipPOPC with 22 mass % water. 1 - topspin adamantan calibrations; 2 - static 31P spectrum for H3PO4 reference; 3 - standard 1H spectrum; 4 - 13C spectrum with PD (short); 5 - 2D spectrum for 1H nutation frequency calibration; 6 - 2D spectrum for 13C nutation frequency calibration; 7 - INEPTrD spectrum (short); 8 - R-PDLF spectrum; 201 - 31P spectrum at 5kHz (referenced to H3PO4);. 202 - static 31P spectrum (referenced to H3PO4);application/zipPOPC-30mPs-CINEPTRD.dxchemical/x-jcamp-dxPOPC-30mPs-CPD.dxchemical/x-jcamp-dxPOPC-30mPs-H.dxchemical/x-jcamp-dxPOPC-30mPs-PMAS.dxchemical/x-jcamp-dxPOPC-30mPs-PSTATIC.dxchemical/x-jcamp-dxPOPC-30mPs-RPDLF.dxchemical/x-jcamp-dxPOPC-30mPs.zipapplication/zipPOPC-50mPs-CCP.dxchemical/x-jcamp-dxPOPC-50mPs-CINEPTRD.dxchemical/x-jcamp-dxPOPC-50mPs-CPD.dxchemical/x-jcamp-dxPOPC-50mPs-H.dxchemical/x-jcamp-dxPOPC-50mPs-PMAS.dxchemical/x-jcamp-dxPOPC-50mPs-PSTATIC.dxchemical/x-jcamp-dxPOPC-50mPs-RPDLF.dxchemical/x-jcamp-dxPOPC-50mPs.zipPOPC with 50 mass % water. 1 - topspin adamantan calibrations; 2 - 31P pulse optimization; 3 - static 31P spectrum for H3PO4 reference; 4 - standard 1H spectrum; 5 - 13C spectrum with PD (short); 6 - 2D spectrum for 1H nutation frequency calibration; 7 - 2D spectrum for 13C nutation frequency calibration; 8 - INEPTrD spectrum (short); 9 - CP spectrum (short); 10 - R-PDLF spectrum; 11 - R-PDLF spectrum (ns=128/td1=64); 200 - 31P spectrum at 5kHz (referenced to H3PO4);. 201 - static 31P spectrum (referenced to H3PO4);application/zip