Raw data and data accompanying publication: https://doi.org/10.1261/rna.080106.124

Raw data and data accompanying publication: Jarmolowicz A., Dutta N., Andralojc W., Sarzynska J., Framski G., Baranowski D., Boryski J., Lahiri A., Gdaniec Z., Kierzek E., Kierzek R., The oligonucleotides containing N7-regioisomer of guanosine: influence on thermodynamic properties and structure of RNA duplexes. RNA (2025) 31, 86-99. https://doi.org/10.1261/rna.080106.124 Authors: Aleksandra Jarmolowicz (1), Nivedita Dutta (1,2), Witold Andralojc (1), Joanna Sarzynska (1), Grzegorz Framski (1), Daniel Baranowski (1), Jerzy Boryski (1), Ansuman Lahiri (2), Zofia Gdaniec (1), Elzbieta Kierzek* (1), Ryszard Kierzek* (1) Affiliation:(1) Institute of Bioorganic Chemistry Polish Academy of Sciences, Noskowskiego 12/14, 61-704 Poznan, Poland(2) University of Calcutta, Kolkata-700009, West Bengal, India * Corresponding authors: E-mails: [e-mail], [e-mail] License: CC BY 4.0 This research has been supported by National Science Center (Poland) grants (UMO-2021/41/B/NZ1/03819 to E.K., UMO-2019/33/B/ST4/01422 and UMO-2022/45/B/ST4/03586 to R.K., UMO-2020/37/B/ST4/03182 and UMO-2018/31/D/ST4/01467 to W.A.). N.D. acknowledges support from the Department of Science and Technology-Innovation in Science Pursuit for Inspired Research (DST-INSPIRE) Senior Research Fellowship (DST/ INSPIRE Fellowship/2018/IF180895). Contents:Data1: Methods: Determination of the structure of N7-guanosine using NMR methods; Calculation of free energies of the N7-guanosine and guanosine tautomers; Reoptimization of glycosidic torsion parameters for 7G-N1H; Calculation of hybridization energies of duplexes using MM/3D-RISM. Tables: Table S1. (A) Calculated properties of the duplexes containing 7G-A base pair from MD simulations (B) Calculated properties of the duplexes containing 7G-G base pair from MD simulations; Table S2. (A) Energetics of the duplexes with 7G-A pair (B) Energetics of the duplexes with 7G-G pair; Table S3. (A) Occurrences (in %) of hydrogen bonds between the 7G-A base pair observed in MD simulations (B) Occurrences (in %) of hydrogen bonds between the 7G-G base pair observed in MD simulations; Table S4. 13C NMR chemical shifts for 7G and G; Table S5. 1H NMR chemical shifts for 7G and G; Table S6. Conformational preferences of 7G-N1H nucleoside. Figures: Figure S1. The aromatic/amino region of 1H NMR spectrum of the 7G-A containing duplexes; Figure S2. The amino portion of the 1H-15N SOFAST-HMQC spectrums of the 7G-A containing duplexes. Figure S3. The imino regions of the standard and 15N-selective 1H NMR spectra of one of the duplexes containing the 7G-G mismatch. Figure S4. Structures of the tautomers of (A) m9Gua, (B) m7Gua; Figure S5. Comparison of the Zero-point-energy (ZPE)-corrected relative free energies of m7Gua, m9Gua tautomers with respect to keto-N1H(T1). Figure S6. Observed stacked geometries ; Figure S7. Observed water occupancy maps. Figure S8. 1H spectrum of 7G in DMSO-d6 at 25 °C; Figure S9. 13C spectrum of 7G in DMSO-d6 at 25 °C; Figure S10. 1H-1H COSY spectrum of 7G in DMSO-d6 at 25 °C; Figure S11. 1H-13C gHSQC spectrum of 7G in DMSO-d6 at 25 °C; Figure S12. 1H-13C gHMBC spectrum of 7G in DMSO-d6 at 25 °C; Figure S13. 1H-15N gHSQC spectrum of 7G in DMSO-d6 at 25 °C; Figure S14. 1H-15N gHMBC spectrum of 7G in DMSO-d6 at 25 °C; Figure S15. Quantum mechanical energy profiles around 𝛘 torsional angles (O4’-C1’-N7-C5) for 7G-N1H corresponding to the four conformational schemes. Figure S16. Energy profiles of the 𝛘+180° (O4’-C1’-N7-C8) torsional angles for 7G; Figure S17. Representative diagrams of the 7G tautomers; AMBER preparatory files; References.原始数据及随刊配套数据： Jarmolowicz A.、Dutta N.、Andralojc W.、Sarzynska J.、Framski G.、Baranowski D.、Boryski J.、Lahiri A.、Gdaniec Z.、Kierzek E.、Kierzek R.：《含鸟苷N7位区域异构体的寡核苷酸：对RNA双链热力学性质与结构的影响》，发表于*RNA* (2025) 31, 86-99。DOI：https://doi.org/10.1261/rna.080106.124 作者：Aleksandra Jarmolowicz (1)、Nivedita Dutta (1,2)、Witold Andralojc (1)、Joanna Sarzynska (1)、Grzegorz Framski (1)、Daniel Baranowski (1)、Jerzy Boryski (1)、Ansuman Lahiri (2)、Zofia Gdaniec (1)、Elzbieta Kierzek* (1)、Ryszard Kierzek* (1) 所属机构：(1) 波兰科学院生物有机化学研究所，波兰波兹南Noskowskiego街12/14号，邮编61-704；(2) 印度西孟加拉邦加尔各答大学，加尔各答700009 *通讯作者：邮箱：[e-mail]、[e-mail] 许可协议：CC BY 4.0 本研究获波兰国家科学中心资助（E.K.项目编号UMO-2021/41/B/NZ1/03819；R.K.项目编号UMO-2019/33/B/ST4/01422、UMO-2022/45/B/ST4/03586；W.A.项目编号UMO-2020/37/B/ST4/03182、UMO-2018/31/D/ST4/01467）。N.D.获印度科学与技术部-创新科学追求激励研究计划（DST-INSPIRE）高级研究奖学金资助（编号DST/INSPIRE Fellowship/2018/IF180895）。 数据集内容： 数据集1：研究方法：采用核磁共振（NMR）方法解析N7-鸟苷的结构；计算N7-鸟苷与鸟苷互变异构体的自由能；对7G-N1H的糖苷扭转参数进行重新优化；采用MM/3D-RISM方法计算双链杂交能量。 附表： 表S1 (A) 分子动力学（MD）模拟中含7G-A碱基对的双链计算性质；(B) 分子动力学（MD）模拟中含7G-G碱基对的双链计算性质 表S2 (A) 含7G-A碱基对的双链能量学参数；(B) 含7G-G碱基对的双链能量学参数 表S3 (A) 分子动力学模拟中7G-A碱基对间氢键出现频率（百分比）；(B) 分子动力学模拟中7G-G碱基对间氢键出现频率（百分比） 表S4 7G与G的13C核磁共振化学位移 表S5 7G与G的1H核磁共振化学位移 表S6 7G-N1H核苷的构象偏好 附图： 图S1 含7G-A碱基对的双链的1H NMR谱图芳环/氨基区域 图S2 含7G-A碱基对的双链的1H-15N SOFAST-HMQC谱图氨基部分 图S3 含7G-G错配碱基对的其中一条双链的标准谱与15N选择性1H NMR谱图亚胺区域 图S4 (A) m9Gua、(B) m7Gua的互变异构体结构 图S5 以酮式-N1H(T1)为参照的m7Gua、m9Gua互变异构体的零点能（Zero-point-energy, ZPE）校正相对自由能对比 图S6 观测到的堆叠几何结构 图S7 观测到的水占据分布图 图S8 25℃下DMSO-d6溶剂中7G的1H NMR谱图 图S9 25℃下DMSO-d6溶剂中7G的13C NMR谱图 图S10 25℃下DMSO-d6溶剂中7G的1H-1H COSY谱图 图S11 25℃下DMSO-d6溶剂中7G的1H-13C gHSQC谱图 图S12 25℃下DMSO-d6溶剂中7G的1H-13C gHMBC谱图 图S13 25℃下DMSO-d6溶剂中7G的1H-15N gHSQC谱图 图S14 25℃下DMSO-d6溶剂中7G的1H-15N gHMBC谱图 图S15 对应四种构象模式的7G-N1H的χ扭转角（O4’-C1’-N7-C5）周围的量子力学能量剖面 图S16 7G的χ+180°（O4’-C1’-N7-C8）扭转角的能量剖面 图S17 7G互变异构体典型示意图；AMBER预处理文件；参考文献。