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 | 8utx |
| 沉积日期 deposition_date | 2023-10-31 |
| 结构标题 title | Solution structure of a 12-mer peptide bearing a bicyclic Asx motif mimic (BAMM) as a synthetic N-cap |
| 关键词 keywords | helix, synthetic N-cap, PEPTIDE BINDING PROTEIN; PEPTIDE BINDING PROTEIN |
| 实验方法 method | SOLUTION NMR |
| 回转半径 Rg (Guinier) rg_guinier | 5.49 Å |
| 回转半径 Rg (电子) rg_electron | 6.50 Å |
| 零角强度 I(0) i0 | 64318200.00 |
| 分子量 molecular_weight | 64979.0 kDa |
| 排除体积 excluded_volume | 79804 ų |
| 包络体积 envelope_volume | 3005 ų |
| 水化壳体积 shell_volume | 3809 ų |
| 包络直径 envelope_diameter | 26.8 Å |
| 壳层 Rg shell_rg | 11.92 Å |
| 包络 Rg envelope_rg | 8.27 Å |
| 形状 Rg shape_rg | 6.52 Å |
| 总 Rg total_rg | 6.56 Å |
| 总原子数 total_atoms | 8550 |
| 残基数 n_residues | 600 |
| 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 | 15.4 Å |
| Rg (实空间) rg_real | 5.28 Å |
| Rg 误差 (实空间) rg_real_error | 0.02 Å |
| I(0) (实空间) i0_real | 6.2270e+07 |
| I(0) 误差 (实空间) i0_real_error | 3.7220e+05 |
| Rg (倒空间) rg_reciprocal | 5.61 Å |
| I(0) (倒空间) i0_reciprocal | 64320000.0000 |
| 解质量估计 total_estimate | 0.6547 |
| 解质量评级 solution_quality |
REASONABLE
a REASONABLE solution
|
| P(r) 峰数 n_peaks | 1 |
| 主峰位置 r_peak_primary | 4.9 Å |
| 偏度 Skewness skewness | 0.317 |
| 峰度 Kurtosis kurtosis | -0.737 |
| 角度范围 angular_range | — – 0.5000 Å−1 |
| 当前正则化参数 α current_alpha | 7.7330 |
| 最高正则化参数 α highest_alpha | 207.5000 |
| 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: 0.992;
Stabil: 0.974;
Sysdev: 0.000;
Positv: 1.000;
Valcen: 0.611;
Smooth: 0.000
|
Entity 1
polymer
| 描述 description | TRP-CYS-ASP-ALA-ALA-CYS-CYS-ALA-ALA-ALA-LYS-ALA-NH2 peptide |
| 分子量 formula_weight | 1182.4 kDa |
| 来源方法 src_method | syn |
| 拷贝数 entity_count | 1 |
聚合体 Polymer
| 聚合体类型 type | polypeptide(L) |
| 链编号 strand_id | A |
| 原子数 atom_count | 8550 |
WCDAACCAAAKAX
Entity 2
non-polymer
| 描述 description | 1,3,5-tris(bromomethyl)benzene |
| 分子量 formula_weight | 356.9 kDa |
| 来源方法 src_method | syn |
| 拷贝数 entity_count | 1 |
Bioinformatics leading to conveniently accessible, helix enforcing, bicyclic ASX motif mimics (BAMMs).
Nat Commun (2024)
Files (7)
- pr_distribution /app/data/pr_computation/ut/8utx/pr_distribution.json
- pr_output /app/data/pr_computation/ut/8utx/8utx.pr.out
- pr_plot /app/data/visualization/pr_computation/ut/8utx/8utx_pr_distribution.png
- saxs_curve_dat /app/data/saxs_computation/ut/8utx/8utx.dat
- saxs_fit /app/data/saxs_computation/ut/8utx/8utx.fit
- saxs_log /app/data/saxs_computation/ut/8utx/8utx.log
- saxs_plot /app/data/visualization/saxs_computation/ut/8utx/8utx_saxs_profile.png
Curves (3)
| fit |
/app/data/saxs_computation/ut/8utx/8utx.fit |
| pddf |
/app/data/pr_computation/ut/8utx/8utx.pr.out |
| profile |
/app/data/saxs_computation/ut/8utx/8utx.dat |