Additional file 1 of HLA-Clus: HLA class I clustering based on 3D structure

Additional file1. Figure S1: Comparison between the number of HLA class I alleles studied previously

Additional file 2 of HLA-Clus: HLA class I clustering based on 3D structure

Additional file2. Table S1: Example output of the Processing_pipeline function. Table S2: Example output of HC_pipeline function. Table S3: Example of anchor_dictionary parameter for NN_pipeline function. Table S4: Example output of NN_pipeline output

Table_1_Metabolome-wide Mendelian randomization reveals causal effects of betaine and N-acetylornithine on impairment of renal function.xlsx

BackgroundChronic kidney disease (CKD) is a common public health problem, which is characterized as impairment of renal function. The associations between blood metabolites and renal function remained unclear. This study aimed to assess the causal effect of various circulation metabolites on renal function based on metabolomics.MethodsWe performed a two-sample Mendelian randomization (MR) analysis to estimate the causality of genetically determined metabolites on renal function. A genome-wide association study (GWAS) of 486 metabolites was used as the exposure, while summary-level data for creatinine-based estimated glomerular filtration rate (eGFR) or CKD occurrence were set the outcomes. Inverse variance weighted (IVW) was used for primary causality analysis and other methods including weight median, MR-egger, and MR-PRESSO were applied as complementary analysis. Cochran Q test, MR-Egger intercept test, MR-PRESSO global test and leave-one-out analysis were used for sensitivity analysis. For the identified metabolites, reverse MR analysis, linkage disequilibrium score (LDSC) regression and multivariable MR (MVMR) analysis were performed for further evaluation. The causality of the identified metabolites on renal function was further validated using GWAS data for cystatin-C-based eGFR. All statistical analyses were performed in R software.ResultsIn this MR analysis, a total of 44 suggestive associations corresponding to 34 known metabolites were observed. After complementary analysis and sensitivity analysis, robust causative associations between two metabolites (betaine and N-acetylornithine) and renal function were identified. Reverse MR analysis showed no causal effects of renal function on betaine and N-acetylornithine. MVMR analysis revealed that genetically predicted betaine and N-acetylornithine could directly influence independently of each other. The causal effects of betaine and N-acetylornithine were also found on cystatin-C-based eGFR.ConclusionOur study provided evidence to support the causal effects of betaine and N-acetylornithine on renal function. These findings required further investigations to conduct mechanism exploration and drug target selection of these identified metabolites.</p

A Novel Polyoxotungstate [Ni₄(H₂O)₂(α-NiW₉O₃₄)₂]^16- Based on an Old Structure with a New Component

A novel hexanuclear Ni-substituted polyoxometalate [Ni4(H2O)2(α-NiW9O34)2]16- (1) has been synthesized through a hydrothermal method. Polyoxoanion 1 exhibits a usual tetranuclear sandwich-type structure based on unprecedented [α-NiW9O34]12- building units and represents the first polyoxotungstate with four-coordinate nickel centers as heteroatoms

Tetra-Transition-Metal Substituted Weakley-Type Sandwich Germanotungstates and their Derivatives Decorated by Transition-Metal Complexes

Four classic discrete Weakley-type sandwich germanotungstates, Na11H[Co4(H2O)2(α-GeW9O34)2]·31H2O (1), [Co(phen)3]4H3[Co3W(H2O)2(α-GeW9O34)2]·4H2O (2), (C6N2H18)4[Co(H2O)6]H2[Co4(H2O)2(α-GeW9O34)2]·5.5H2O (3), Na(H2O)2(C6N2H18)4.75H1.5[Ni4(H2O)2(α-GeW9O34)2]·1.5H2O (4), and two novel germanotungstates decorated by transition-metal complexes (C6N2H18)3H2[{Co(2,2′-bpy)}2Co4(H2O)2(α-GeW9O34)2]·4H2O (5) (2,2′-bpy = 2,2′-bipyridine), [Ag(phen)2]6H2[{Mn(phen)}2Mn4(H2O)2(α-GeW9O34)2]·3H2O (6) (phen = 1,10-phenanthroline) were synthesized hydrothermally and structurally characterized by elemental analyses, IR spectra, and single-crystal X-ray diffraction structural analysis. Compounds 1−4 show the classical tetra-transition-metal substituted Weakley-type sandwich structural frameworks, whereas 5 and 6 represent the new Weakley-type sandwich frameworks decorated by different transition-metal complexes. EPR studies at 110 K and room temperature reveal that the high-spin paramagnetic metal ions (Co2+, Mn2+) reside in octahedral geometry in 3 and 6, respectively

Novel Tungstovanadate Wells−Dawson Organic–Inorganic Heteropolyoxometalate Compound: Synthesis and Crystal Structure of [Cu₂(2,2′-bipy)₂(Inic)₂(H₂O)₂][Y(Inic)₂(H₂O)₅]H₃[V₂W₁₈O₆₂]·5.5H₂O (Where 2,2′-bipy = 2,2′-Bipyridine, Inic = γ-Picolinic Acid)

A novel organic–inorganic heteropolyoxometalate compound [Cu2(2,2′-bipy)2(Inic)2(H2O)2][Y(Inic)2(H2O)5]H3[V2W18O62]·5.5H2O (1) was hydrothermally synthesized by reaction of Cu(CH3COO)2·4H2O, Y(NO3)3, V2O5, K9BW11O39, 2,2′-bipyridine, and γ-picolinic acid. The molecular asymmetric unit of 1 consists of one crystallographically independent heteropolyoxoanion [V2W18O62]6−, one dinuclear copper cation [Cu2(2,2′-bipy)2(Inic)2(H2O)2]2+, one nine-coordinated yttrium cation [Y(Inic)2(H2O)5]+, 5.5 water molecules of crystallization, and three protons based on charge balance. The polyoxoanion of 1 retains a classical Wells−Dawson structure. Unexpectedly, the Dawson-type anion with V atoms as heteroatoms has never been reported up to now

Novel Tungstovanadate Wells−Dawson Organic–Inorganic Heteropolyoxometalate Compound: Synthesis and Crystal Structure of [Cu₂(2,2′-bipy)₂(Inic)₂(H₂O)₂][Y(Inic)₂(H₂O)₅]H₃[V₂W₁₈O₆₂]·5.5H₂O (Where 2,2′-bipy = 2,2′-Bipyridine, Inic = γ-Picolinic Acid)

A novel organic–inorganic heteropolyoxometalate compound [Cu2(2,2′-bipy)2(Inic)2(H2O)2][Y(Inic)2(H2O)5]H3[V2W18O62]·5.5H2O (1) was hydrothermally synthesized by reaction of Cu(CH3COO)2·4H2O, Y(NO3)3, V2O5, K9BW11O39, 2,2′-bipyridine, and γ-picolinic acid. The molecular asymmetric unit of 1 consists of one crystallographically independent heteropolyoxoanion [V2W18O62]6−, one dinuclear copper cation [Cu2(2,2′-bipy)2(Inic)2(H2O)2]2+, one nine-coordinated yttrium cation [Y(Inic)2(H2O)5]+, 5.5 water molecules of crystallization, and three protons based on charge balance. The polyoxoanion of 1 retains a classical Wells−Dawson structure. Unexpectedly, the Dawson-type anion with V atoms as heteroatoms has never been reported up to now

A Novel Polyoxotungstate [Ni₄(H₂O)₂(α-NiW₉O₃₄)₂]^16- Based on an Old Structure with a New Component

A novel hexanuclear Ni-substituted polyoxometalate [Ni4(H2O)2(α-NiW9O34)2]16- (1) has been synthesized through a hydrothermal method. Polyoxoanion 1 exhibits a usual tetranuclear sandwich-type structure based on unprecedented [α-NiW9O34]12- building units and represents the first polyoxotungstate with four-coordinate nickel centers as heteroatoms

DataSheet_1_Development and evaluation of 4WSS electric-driven chassis for high-clearance sprayer.zip

IntroductionThe high clearance sprayer with conventional steering mechanisms, as an intelligent spraying machine, is frequently stuck or broken in muddy fields due to the excessive torque load.MethodsA Four-Wheel Self-Steering (4WSS) electric-driven chassis with a smaller turning radius and better passability is developed to handle complex agricultural terrains. The 4WSS chassis is mainly composed of two custom-designed steering bridges and four in-wheel drive motors. It can achieve steering and driving forward simultaneously through coordinate differential speed control of drive motors, saving a set of dedicated servo steering systems and requiring less torque during steering compared to conventional structures. A kinematic model depicting the speed relationships between four wheels is established via geometric analysis, and a Speed Distribution Controller (SDC) is designed to accomplish locomotion objectives.ResultsExperimental results demonstrate the effectiveness of the new prototype 4WSS chassis system in tracking speed and steering angle. Compared to conventional agricultural chassis, the 4WSS chassis has a smaller turning radius of 2,877 mm. DiscussionThe 4WSS chassis exhibits superior performance in typical field conditions, including muddy terrain, deep gullies, and ridges.</p

Differential Hydrogen/Deuterium Exchange during Proteoform Separation Enables Characterization of Conformational Differences between Coexisting Protein States

Characterization of structural differences between coexisting conformational states of protein is difficult with conventional biophysical techniques. Hydrogen/deuterium exchange (HDX) coupled with top-down mass spectrometry (MS) allows different conformers to be deuterated to different extents and distinguished through gas-phase separation based on molecular weight distributions prior to determination of deuteration levels at local sites for each isolated conformer. However, application of this strategy to complex systems is hampered by the interference from conformers with only minor differences in overall deuteration levels. In this work, we performed differential HDX while the different conformers were separated according to their differing charge to size ratios in capillary electrophoresis. Mixtures of holo- and apo-myoglobin (Mb) and disulfide isomers of lysozyme (Lyz) were characterized in a conformer-specific fashion using this strategy, followed by conformation interrogation for the sequentially eluted 2H-labeled species in real-time using top-down MS. Under mildly denaturing conditions that minimize the charge difference, disulfide isomers of Lyz were differentially labeled with 2H during separation based on their disulfide-dependent sizes. The resulting differences in deuteration pattern between these isomers are in line with their difference in covalent structural constraints set by the disulfide patterns. Under physiologically relevant conditions, we identified the segments undergoing conformational changes of Mb in the absence of the heme group by comparing the deuteration patterns of holo- and apo-Mb