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 | 8qkx |
| 沉积日期 deposition_date | 2023-09-18 |
| 最后修订 last_revision | 2024-02-07 |
| 结构标题 title | Solution structure of a bimolecular quadruplex-duplex hybrid containing a V-shaped loop |
| 关键词 keywords | G-Quadruplex, Quadruplex-Duplex Hybrid, V-shaped loop, DNA; DNA |
| 实验方法 method | SOLUTION NMR |
| 回转半径 Rg (Guinier) rg_guinier | 15.35 Å |
| 回转半径 Rg (电子) rg_electron | 15.56 Å |
| 零角强度 I(0) i0 | 567727000.00 |
| 分子量 molecular_weight | 118660.0 kDa |
| 排除体积 excluded_volume | 114180 ų |
| 包络体积 envelope_volume | 22972 ų |
| 水化壳体积 shell_volume | 12057 ų |
| 包络直径 envelope_diameter | 62.3 Å |
| 壳层 Rg shell_rg | 22.09 Å |
| 包络 Rg envelope_rg | 17.88 Å |
| 形状 Rg shape_rg | 15.41 Å |
| 总 Rg total_rg | 15.93 Å |
| 总原子数 total_atoms | 12200 |
| 残基数 n_residues | 380 |
| 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 | 56.6 Å |
| Rg (实空间) rg_real | 15.47 Å |
| Rg 误差 (实空间) rg_real_error | 0.55 Å |
| I(0) (实空间) i0_real | 5.6770e+08 |
| I(0) 误差 (实空间) i0_real_error | 6.5270e+06 |
| Rg (倒空间) rg_reciprocal | 15.46 Å |
| I(0) (倒空间) i0_reciprocal | 567700000.0000 |
| 解质量估计 total_estimate | 0.6629 |
| 解质量评级 solution_quality |
REASONABLE
a REASONABLE solution
|
| P(r) 峰数 n_peaks | 3 |
| 主峰位置 r_peak_primary | 13.6 Å |
| 偏度 Skewness skewness | 0.495 |
| 峰度 Kurtosis kurtosis | -0.328 |
| 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 | 939000.0000 |
| 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: 0.457;
Stabil: 0.931;
Sysdev: 1.000;
Positv: 1.000;
Valcen: 0.451;
Smooth: 0.000
|
Entity 1
polymer
| 描述 description | ;DNA (5'-D(*CP*TP*CP*CP*AP*GP*CP*TP*GP*GP*GP*TP*GP*AP*GP*GP*GP*GP*CP*TP*GP*GP*GP*T)-3')
; |
| 分子量 formula_weight | 7498.8 kDa |
| 来源方法 src_method | syn |
| 拷贝数 entity_count | 1 |
聚合体 Polymer
| 聚合体类型 type | polydeoxyribonucleotide |
| 链编号 strand_id | A |
| 原子数 atom_count | 12200 |
CTCCAGCTGGGTGAGGGGCTGGGT
Entity 2
polymer
| 描述 description | ;DNA (5'-D(*TP*TP*GP*GP*AP*GP*CP*TP*GP*GP*AP*GP*TP*T)-3')
; |
| 分子量 formula_weight | 4366.8 kDa |
| 来源方法 src_method | syn |
| 拷贝数 entity_count | 1 |
聚合体 Polymer
| 聚合体类型 type | polydeoxyribonucleotide |
| 链编号 strand_id | B |
TTGGAGCTGGAGTT
Structural Aspects of Split G-Quadruplexes in Quadruplex-Duplex Hybrid Systems
Chemistryselect (2024)
Files (7)
- pr_distribution /app/data/pr_computation/qk/8qkx/pr_distribution.json
- pr_output /app/data/pr_computation/qk/8qkx/8qkx.pr.out
- pr_plot /app/data/visualization/pr_computation/qk/8qkx/8qkx_pr_distribution.png
- saxs_curve_dat /app/data/saxs_computation/qk/8qkx/8qkx.dat
- saxs_fit /app/data/saxs_computation/qk/8qkx/8qkx.fit
- saxs_log /app/data/saxs_computation/qk/8qkx/8qkx.log
- saxs_plot /app/data/visualization/saxs_computation/qk/8qkx/8qkx_saxs_profile.png
Curves (3)
| fit |
/app/data/saxs_computation/qk/8qkx/8qkx.fit |
| pddf |
/app/data/pr_computation/qk/8qkx/8qkx.pr.out |
| profile |
/app/data/saxs_computation/qk/8qkx/8qkx.dat |