Related data for publication: Novel knotted solenoid fold with order-shifted coil arrangement leads to nontrivial 31 topology

Related data for publication: Novel Knotted Solenoid fold with order-shifted coil arrangement leads to nontrivial 31 topology.We present the first crystal structures of proteins adopting the Knotted Solenoid fold, a solenoidal architecture uniquely capable of forming a 31 knot through a ”skip-and-backtrack” shift, challenging the assumption that all β-solenoid proteins are unknotted. Knotted Solenoids occur exclusively in a specific group of bacteria and remain structurally conserved despite extreme sequence divergence. The fold forms a homodimer with a conserved interface, suggesting shared oligomerization state across all members. Biophysical analyses reveal reversible unfolding with chemical denaturants and computational studies suggest a self-tying folding pathway via a slipknot intermediate (monomer and dimer). These findings provide a model system to explore the evolutionary, structural, and functional implications of knotting and its role in shaping protein architecture.Data include:Validation report for structure 9RDS (PDF format)Validation report for structure 9QIX (PDF format)Validation report for structure 9SOJ (PDF format)Related Dataset (csv spreadsheet)6 figures from main text (PNG format)22 figures from Supplementary Information (PNG format)Currently the PDB crystal structures (9RDS, 9QIX, 9SOJ) are on hold prior to publication and will be publicly available in the PDB Database after the publication release. In the dataset we publish related validation reports obtained during deposition to PDB servers.

学术发表配套数据：具有序列偏移线圈排布的新型打结螺线管折叠（Knotted Solenoid fold）可形成非平凡3₁拓扑结构。
本研究报道了首个采用打结螺线管折叠的蛋白质晶体结构——这类螺线管架构可通过“跳跃-回溯”偏移方式独特地形成3₁扭结，颠覆了“所有β-螺线管蛋白（β-solenoid）均无打结”的既有认知。
打结螺线管蛋白仅存在于特定类群的细菌中，尽管序列差异极大，其结构却高度保守。该折叠形式可形成具有保守相互作用界面的同型二聚体，暗示该家族所有成员均具有一致的寡聚化状态。
生物物理分析显示其可在化学变性剂作用下发生可逆解折叠，而计算研究则表明其折叠路径为自打结路径，经由滑结中间体（包含单体与二聚体形式）。
本研究发现为探索蛋白质打结的进化、结构与功能意义，及其在塑造蛋白质结构架构中的作用提供了理想的模型系统。

本次公开的数据包括：
1. 结构9RDS的验证报告（PDF格式）
2. 结构9QIX的验证报告（PDF格式）
3. 结构9SOJ的验证报告（PDF格式）
4. 配套数据集（CSV电子表格）
5. 正文附图共6张（PNG格式）
6. 补充材料附图共22张（PNG格式）

目前，PDB（Protein Data Bank）中编号为9RDS、9QIX、9SOJ的晶体结构尚未正式公开，待本研究发表后将在PDB数据库中对外开放。本次公开的数据集包含这些结构在提交至PDB服务器期间获取的相关验证报告。