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 | 8s2a |
| 沉积日期 deposition_date | 2024-02-16 |
| 结构标题 title | NMR structure of xantholysin A in micellar DPC solution |
| 关键词 keywords | Non-ribosomal polypeptide, Cyclic lipodepsipeptide, Antimicrobial peptide, Biosurfactant, SURFACTANT PROTEIN; SURFACTANT PROTEIN |
| 实验方法 method | SOLUTION NMR |
| 回转半径 Rg (Guinier) rg_guinier | 5.00 Å |
| 回转半径 Rg (电子) rg_electron | 7.00 Å |
| 零角强度 I(0) i0 | 3383690.00 |
| 分子量 molecular_weight | 19660.0 kDa |
| 排除体积 excluded_volume | 26905 ų |
| 包络体积 envelope_volume | 3686 ų |
| 水化壳体积 shell_volume | 4355 ų |
| 包络直径 envelope_diameter | 27.9 Å |
| 壳层 Rg shell_rg | 12.49 Å |
| 包络 Rg envelope_rg | 8.70 Å |
| 形状 Rg shape_rg | 6.94 Å |
| 总 Rg total_rg | 7.86 Å |
| 总原子数 total_atoms | 2970 |
| 残基数 n_residues | 55 |
| 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 | 17.6 Å |
| Rg (实空间) rg_real | 5.29 Å |
| Rg 误差 (实空间) rg_real_error | 0.04 Å |
| I(0) (实空间) i0_real | 3.4320e+06 |
| I(0) 误差 (实空间) i0_real_error | 2.1690e+04 |
| Rg (倒空间) rg_reciprocal | 4.93 Å |
| I(0) (倒空间) i0_reciprocal | 3384000.0000 |
| 解质量估计 total_estimate | 0.6913 |
| 解质量评级 solution_quality |
REASONABLE
a REASONABLE solution
|
| P(r) 峰数 n_peaks | 0 |
| 主峰位置 r_peak_primary | — Å |
| 偏度 Skewness skewness | 0.320 |
| 峰度 Kurtosis kurtosis | -0.554 |
| 角度范围 angular_range | — – 0.5000 Å−1 |
| 当前正则化参数 α current_alpha | 3.5690 |
| 最高正则化参数 α highest_alpha | 252.5000 |
| 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: 0.944;
Stabil: 0.888;
Sysdev: 0.000;
Positv: 1.000;
Valcen: 0.680;
Smooth: 0.876
|
Entity 1
polymer
| 描述 description | Xantholysin A |
| 分子量 formula_weight | 1623.9 kDa |
| 来源方法 src_method | nat |
| 拷贝数 entity_count | 1 |
聚合体 Polymer
| 聚合体类型 type | polypeptide(D) |
| 链编号 strand_id | A |
| 原子数 atom_count | 2970 |
LEQVLQSVLQLLQI
Entity 2
non-polymer
| 描述 description | (3~{R})-3-oxidanyldecanoic acid |
| 分子量 formula_weight | 188.3 kDa |
| 来源方法 src_method | syn |
| 拷贝数 entity_count | 1 |
Higher-Level Structural Classification of Pseudomonas Cyclic Lipopeptides through Their Bioactive Conformation.
Adv Sci (2025)
Files (7)
- pr_distribution /app/data/pr_computation/s2/8s2a/pr_distribution.json
- pr_output /app/data/pr_computation/s2/8s2a/8s2a.pr.out
- pr_plot /app/data/visualization/pr_computation/s2/8s2a/8s2a_pr_distribution.png
- saxs_curve_dat /app/data/saxs_computation/s2/8s2a/8s2a.dat
- saxs_fit /app/data/saxs_computation/s2/8s2a/8s2a.fit
- saxs_log /app/data/saxs_computation/s2/8s2a/8s2a.log
- saxs_plot /app/data/visualization/saxs_computation/s2/8s2a/8s2a_saxs_profile.png
Curves (3)
| fit |
/app/data/saxs_computation/s2/8s2a/8s2a.fit |
| pddf |
/app/data/pr_computation/s2/8s2a/8s2a.pr.out |
| profile |
/app/data/saxs_computation/s2/8s2a/8s2a.dat |