SAXS 散射曲线 SAXS Profile
P(r) 距离分布 P(r) Distribution
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| 条目编号 entry_id | 9o7l |
| 沉积日期 deposition_date | 2025-04-15 |
| 结构标题 title | Cryo-EM of pi-conjugated Peptide 2 (6 strands) |
| 关键词 keywords | peptide fiber, helical polymer, protein fibril; PROTEIN FIBRIL |
| 实验方法 method | ELECTRON MICROSCOPY |
| 回转半径 Rg (Guinier) rg_guinier | 14.99 Å |
| 回转半径 Rg (电子) rg_electron | 13.86 Å |
| 零角强度 I(0) i0 | 353541.00 |
| 分子量 molecular_weight | 2782.0 kDa |
| 排除体积 excluded_volume | 2865 ų |
| 包络体积 envelope_volume | 5828 ų |
| 水化壳体积 shell_volume | 4332 ų |
| 包络直径 envelope_diameter | 44.0 Å |
| 壳层 Rg shell_rg | 16.78 Å |
| 包络 Rg envelope_rg | 14.00 Å |
| 形状 Rg shape_rg | 13.83 Å |
| 总 Rg total_rg | 14.75 Å |
| 总原子数 total_atoms | 210 |
| 残基数 n_residues | 24 |
| 球谐函数阶数 n_harmonics | 20 |
| q 范围 q_range | — – 0.5000 Å−1 |
| 数据点数 n_points | 101 |
| 壳层类型 shell_type | directional |
| 溶剂电子密度 solvent_density | 0.3340 e/ų |
| 壳层衬度 contrast_shell | 0.0300 e/ų |
| CRYSOL 版本 crysol_version | 4.1.3 |
| 最大尺寸 Dmax dmax | 47.2 Å |
| Rg (实空间) rg_real | 15.08 Å |
| Rg 误差 (实空间) rg_real_error | 0.37 Å |
| I(0) (实空间) i0_real | 3.5350e+05 |
| I(0) 误差 (实空间) i0_real_error | 4.3070e+03 |
| Rg (倒空间) rg_reciprocal | 15.07 Å |
| I(0) (倒空间) i0_reciprocal | 353500.0000 |
| 解质量估计 total_estimate | 0.8926 |
| 解质量评级 solution_quality |
GOOD
a GOOD solution
|
| P(r) 峰数 n_peaks | 2 |
| 主峰位置 r_peak_primary | 12.6 Å |
| 偏度 Skewness skewness | 0.228 |
| 峰度 Kurtosis kurtosis | -0.758 |
| 角度范围 angular_range | — – 0.5000 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 40920.0000 |
| 实空间数据点数 n_real_points | 80 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria |
AN1: 0.000;
Oscil: 0.969;
Stabil: 1.000;
Sysdev: 1.000;
Positv: 1.000;
Valcen: 0.720;
Smooth: 0.973
|
晶胞参数 Unit Cell
| 晶胞边长 a length_a | 1.000 Å |
| 晶胞边长 b length_b | 1.000 Å |
| 晶胞边长 c length_c | 1.000 Å |
| 晶胞夹角 α angle_alpha | 90.00 ° |
| 晶胞夹角 β angle_beta | 90.00 ° |
| 晶胞夹角 γ angle_gamma | 90.00 ° |
| 晶胞分子数 Z z_pdb | — |
对称性 Symmetry
| 空间群 space_group | P 1 |
| 空间群编号 int_tables_number | 1 |
| 晶系 crystal_system | — |
冷冻电镜 EM 3D
| 分辨率 resolution | 3.20 Å |
| 分辨率测定方法 resolution_method | — |
| 颗粒数 num_particles | 488485 |
Entity 1
polymer
| 描述 description | pi-conjugated peptide |
| 分子量 formula_weight | 473.5 kDa |
| 来源方法 src_method | syn |
| 拷贝数 entity_count | 6 |
聚合体 Polymer
| 聚合体类型 type | polypeptide(L) |
| 链编号 strand_id | D,A,B,F,H,C |
| 原子数 atom_count | 210 |
GAVEV
Entity 2
non-polymer
| 描述 description | ;2,2'-[thiophene-2,5-diyldi(4,1-phenylene)]diacetic acid
; |
| 分子量 formula_weight | 352.4 kDa |
| 来源方法 src_method | syn |
| 拷贝数 entity_count | 3 |
Cryo-EM Visualization of Intermolecular pi-Electron Interactions within pi-Conjugated Peptidic Supramolecular Polymers.
ACS Macro Lett (2025)
Files (7)
- pr_distribution /app/data/pr_computation/o7/9o7l/pr_distribution.json
- pr_output /app/data/pr_computation/o7/9o7l/9o7l.pr.out
- pr_plot /app/data/visualization/pr_computation/o7/9o7l/9o7l_pr_distribution.png
- saxs_curve_dat /app/data/saxs_computation/o7/9o7l/9o7l.dat
- saxs_fit /app/data/saxs_computation/o7/9o7l/9o7l.fit
- saxs_log /app/data/saxs_computation/o7/9o7l/9o7l.log
- saxs_plot /app/data/visualization/saxs_computation/o7/9o7l/9o7l_saxs_profile.png
Curves (3)
| fit |
/app/data/saxs_computation/o7/9o7l/9o7l.fit |
| pddf |
/app/data/pr_computation/o7/9o7l/9o7l.pr.out |
| profile |
/app/data/saxs_computation/o7/9o7l/9o7l.dat |