Resultados de investigación

Complete experimental section; copies of 1H and 13C NMR spectra for all new compounds; copies of the absorption (UV–vis) and excitation/emission spectra of complexes 3–6; decay curves and fitting data for the determination of the half-life time of complexes 3–6; Cartesian coordinates of all new optimized complexes 3–6 in the ground state using the wB97XD and M06-2X functionals; Cartesian coordinates of S1 optimized geometries using the wB97XD and M06-2X functionals; tables of calculated orbital energies (Hartree) and metal participation, along with the HOMO–LUMO gap (eV) using the wB97XD and M06-2X functionals for the ground state of 3–6; tables with the calculated vertical transitions for the lowest T1, T2, T3, S1, and S2 excited states of 3–6 with the wB97XD and M06-2X functionals; tables with the calculated emission properties from the S1 optimized geometry for the lowest T1, T2, T3, S1, and S2 excited states of 3–6 with the wB97XD and M06-2X functionals; crystallographic tables of compounds 1a, 1e, 3c, 3d, 3g and 7h; and discussion of the structures of compounds 1a, 1e, 3c, 3d, 3g, and 7h., Peer reviewed

Complete EDA and QTAIM results, MP2 optimizations, and a text file of all computed molecule Cartesian coordinates in a format for convenient visualization., Peer reviewed

Cartesian coordinates of all optimized systems (xyz); benchmarking studies for the [N···I···N]+ halonium system; analysis of the molecular electrostatic potential; analysis of the interaction energies; and complete results of the energy decomposition analysis and structural searches., Peer reviewed

1 table. -- Table S1 caption. Description of the major NPIs considered., Peer reviewed

15 pages. -- This file includes: Supp. Fig. 1-13. -- Supp. Table 1. List of protein constructs used in this work: vector, expression system, detailed protein encoded, and reference study., Peer reviewed

Supplementary Data 1: ‘folded’ user guide. -- Supplementary Data 2: effect of image size and orientation. -- Supplementary Data 3: allometric scaling. -- Supplementary Data 4: additional tests. -- Supplementary table captions. -- Table S1. Sheet 1 ‘Rhinocerotidae’: dataset with the Rhinocerotidae dental sample used in the present study. Included references are detailed in this section. Sheet 2 ‘Additional samples’: ancillary information of the dental sample used in Supplementary Data 4. Included references are detailed in this section. -- Table S2. Selected parameters generated by our workflow on the Rhinocerotidae dataset included in Table S1 – Sheet 1. -- Table S3. Results of ordinary and phylogenetic regression tests. See Supplementary Data 2: allometric scaling (included in the Supplementary text). -- Supplementary figures S1–S8., Peer reviewed

18 pages. -- Supplementary Figures and Tables. -- Figure S1. Quality parameters for the MD simulations of RFK in complex with the products of its reaction. -- Figure S2. Impact of the starting conformation of RFK in complex with the products of its reaction on the MD trajectories of selected features. -- Figure S3. The conformational space of aPNPOx in monomer (left panels) and homodimer (right panels) states. -- Figure S4. Docking of hRFKop (1P4M) and hRFKcl (1Q9S) crystal structures to PNPOx crystallographic model. -- igure S5. Quality parameters for the MD simulations of hRFK:aPNPOx interaction models. -- Figure S6. MD simulations of hRFKop:aPNPOx putative interaction models. -- Figure S7. MD simulations of hRFKcl:aPNPOx putative interaction models. -- Figure S8. The aPNPOx interaction surface. -- Figure S9. Detail of the molecular coupling of hRFKop to aPNPOx in a representative model (R3). -- Figure S10. Detail of the molecular coupling of hRFKcl to aPNPOx in a representative model (R3). -- Figure S11. RFK and PNPOx protein:protein interactions networks retrieved from the BioGrid server (https://thebiogrid.org/). -- Table S1. Human FMN-dependent flavoproteins., Peer reviewed

The following Supporting Information is available for this article: Table S1. Description of the target shrub species at the Aranjuez (Helianthemum squamatum) and Sorbas (Helianthemum squamatum, Helianthemum syriacum and Gypsophila struthium) field sites. Table S2. Results of the linear mixed model analyses of leaf gas exchange parameters measured in Helianthemum squamatum shrubs in Aranjuez and Helianthemum squamatum, Helianthemum syriacum and Gypsophila struthium shrubs in Sorbas in Spring in three consecutive growing seasons (2015-2017). Table S3. Mean (± SE) values for leaf nutrient concentrations (N, P and K in mg g-1), leaf mass area (LMA, mg cm-2), leaf area (LA, cm2), leaf thickness (LT, mm) and leaf isotopic C composition (13C) in Aranjuez (Helianthemum squamatum) and Sorbas (Helianthemum squamatum, Helianthemum syriacum and Gypsophila struthium) and across species and sites (Grand mean) in spring for three consecutive growing seasons (2015-2017). Table S4. Results of the linear mixed model analyses of for leaf nutrient concentrations (N, P and K), and contents (N, P and K content), leaf mass area (LMA), leaf thickness (LT) and leaf isotopic C composition (13C) measured in Helianthemum squamatum shrubs in Aranjuez and Helianthemum squamatum, Helianthemum syriacum and Gypsophila struthium shrubs in Sorbas in Spring in three consecutive growing seasons (2015-2017). Figure S1. Experimental plot of the combined warming and rainfall reduction treatment (W+RR). Figure S2 Overview of the experimental plots in the Aranjuez and Sorbas experimental stations and layout of the experimental plots. Figure S3. A priori conceptual structural equation model (SEM) depicting pathways by which climate change (W: warming and RR: rainfall reduction) influences plant photosynthetic nutrient use efficiency (PNutUE) through effects on the plant’s stomatal conductance (gs), photosynthetic rates (A), leaf morphology (leaf thickness: LT and leaf area: LA) and three leaf nutrients involved in photosynthesis and stomatal conductance regulation (Leaf Nut: N, P and K). Figure S4. Leaf gas exchange (Photosynthetic rate, stomatal conductance: gs, transpiration, ci/ca ratio and intrinsic and instantaneous water use efficiency) in Helianthemum squamatum in Aranjuez (H. sq A) and Helianthemum squamatum (H. sq S), Helianthemum syriacum (H. syr S) and Gypsophila struthium (G. st S) in Sorbas measured in spring. Figure S5 Relationships between net photosynthetic rates in a mass basis (Amass) and a) leaf N, b) leaf P and c) leaf K concentrations and net photosynthetic rates in an area basis (A) and d) leaf N, e) leaf P and f) leaf K concentrations. Figure S6. Relationships between the integrated water use efficiency (foliar 13C) and the photosynthetic nutrient use efficiency of a) leaf N (PNUE), b) leaf P (PPUE) and c) leaf K (PKUE). Figure S7. Standardized total (upper panel), direct (middle panel) and indirect (lower panel) effects derived from the structural equation modeling, including the effects of rainfall reduction (RR), warming (W), leaf nutrients (N, P or K, respectively), stomatal conductance (gs) and photosynthetic rates (A) on the photosynthetic use of leaf N (PNUE, black bars), leaf P (PPUE, light grey bars) and leaf K (PKUE, dark grey bars)., Peer reviewed

Under creative commons license CC-BY 4.0., Combined data on the migration of the studied standards (m.d. or RF) and UV spectra on silica gel. Migration of standards under different conditions and their recorded on-silica gel UV spectra. UV spectra of the separate peaks were consistent with those of the model compounds studied.-- Fig. 1S Migration distance (m.d. in mm, RF = migration distance of analyte / migration distance of the elution front) of studied standards in classic SARA. Fig. 2S Migration distance (m.d. in mm, RF = migration distance of analyte / migration distance of the elution front) of studied standards in 23-step THF‒DCM‒C7 AMD gradient. Fig. 3S On silica UV spectra of some studied standards: A) 1-octadecene, B) Tetralin, C) 9,10-Dihydrophenanthrene, D) Ethyl-naphthalene, E) Pyrene, F) Benzo (ghi) perylene., Authors thank TOTAL RM (France) for financial support for this project., Peer reviewed

9 pages. -- Figure S1. Expression of EXD2 and EXD1 during spermatogenesis. -- Figure S2. Co-localization of EXD2 and EXD1 with DDX4. -- Figure S3. Characterization of the genomic deletion in Exd2∆ mice. -- Figure S4. RNA-sequencing analysis of Exd2∆ testes., Peer reviewed