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 | 9oso |
| 沉积日期 deposition_date | 2025-05-25 |
| 结构标题 title | The specificity and structure of DNA crosslinking by a gut bacterial genotoxin |
| 关键词 keywords | DNA; DNA |
| 实验方法 method | SOLUTION NMR |
| 回转半径 Rg (Guinier) rg_guinier | 13.91 Å |
| 回转半径 Rg (电子) rg_electron | 13.87 Å |
| 零角强度 I(0) i0 | 337381000.00 |
| 分子量 molecular_weight | 93063.0 kDa |
| 排除体积 excluded_volume | 89871 ų |
| 包络体积 envelope_volume | 13595 ų |
| 水化壳体积 shell_volume | 8978 ų |
| 包络直径 envelope_diameter | 47.8 Å |
| 壳层 Rg shell_rg | 18.53 Å |
| 包络 Rg envelope_rg | 14.21 Å |
| 形状 Rg shape_rg | 13.86 Å |
| 总 Rg total_rg | 13.96 Å |
| 总原子数 total_atoms | 9780 |
| 残基数 n_residues | 260 |
| 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 | 44.2 Å |
| Rg (实空间) rg_real | 13.99 Å |
| Rg 误差 (实空间) rg_real_error | 0.34 Å |
| I(0) (实空间) i0_real | 3.3740e+08 |
| I(0) 误差 (实空间) i0_real_error | 3.5070e+06 |
| Rg (倒空间) rg_reciprocal | 13.99 Å |
| I(0) (倒空间) i0_reciprocal | 337400000.0000 |
| 解质量估计 total_estimate | 0.8899 |
| 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 | 14.6 Å |
| 偏度 Skewness skewness | 0.430 |
| 峰度 Kurtosis kurtosis | -0.387 |
| 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 | 136300.0000 |
| 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: 0.903;
Stabil: 0.993;
Sysdev: 1.000;
Positv: 1.000;
Valcen: 0.901;
Smooth: 0.974
|
Entity 1
polymer
| 描述 description | DNA-COLIBACTIN |
| 分子量 formula_weight | 4313.8 kDa |
| 来源方法 src_method | man |
| 拷贝数 entity_count | 2 |
聚合体 Polymer
| 聚合体类型 type | polydeoxyribonucleotide |
| 链编号 strand_id | A,B |
| 原子数 atom_count | 9780 |
CGCGAXTATTCGCG
来源 Source
| 来源生物 organism | Escherichia coli |
| NCBI 分类编号 ncbi_taxonomy_id | 562 |
| 宿主生物 host_organism | Escherichia coli |
Entity 2
non-polymer
| 描述 description | ;N-({4-[(2R)-2-amino-2-{4-[(2-{(4Z)-2-methyl-4-[(5S)-5-methylpyrrolidin-2-ylidene]-5-oxo-4,5-dihydro-1H-pyrrol-3-yl}acetamido)acetyl]-1,3-thiazol-2-yl}acetyl]-1,3-thiazol-2-yl}methyl)-2-{(4Z)-2-methyl-4-[(5S)-5-methylpyrrolidin-2-ylidene]-5-oxo-4,5-dihydro-1H-pyrrol-3-yl}acetamide
; |
| 分子量 formula_weight | 745.9 kDa |
| 来源方法 src_method | syn |
| 拷贝数 entity_count | 1 |
The specificity and structure of DNA cross-linking by the gut bacterial genotoxin colibactin.
Science (2025)
Files (7)
- pr_distribution /app/data/pr_computation/os/9oso/pr_distribution.json
- pr_output /app/data/pr_computation/os/9oso/9oso.pr.out
- pr_plot /app/data/visualization/pr_computation/os/9oso/9oso_pr_distribution.png
- saxs_curve_dat /app/data/saxs_computation/os/9oso/9oso.dat
- saxs_fit /app/data/saxs_computation/os/9oso/9oso.fit
- saxs_log /app/data/saxs_computation/os/9oso/9oso.log
- saxs_plot /app/data/visualization/saxs_computation/os/9oso/9oso_saxs_profile.png
Curves (3)
| fit |
/app/data/saxs_computation/os/9oso/9oso.fit |
| pddf |
/app/data/pr_computation/os/9oso/9oso.pr.out |
| profile |
/app/data/saxs_computation/os/9oso/9oso.dat |