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 | 9cpi |
| 沉积日期 deposition_date | 2024-07-18 |
| 结构标题 title | ;Structures of small molecules bound to RNA repeat expansions that cause Huntington's disease-like 2 and myotonic dystrophy type 1
; |
| 关键词 keywords | ;CUG repeats, RNA, myotonic dystrophy type 1, DM1, 5'CUG/3'GUC
;; RNA |
| 实验方法 method | SOLUTION NMR |
| 回转半径 Rg (Guinier) rg_guinier | 14.58 Å |
| 回转半径 Rg (电子) rg_electron | 14.54 Å |
| 零角强度 I(0) i0 | 1199990000.00 |
| 分子量 molecular_weight | 172630.0 kDa |
| 排除体积 excluded_volume | 165340 ų |
| 包络体积 envelope_volume | 18601 ų |
| 水化壳体积 shell_volume | 11125 ų |
| 包络直径 envelope_diameter | 53.7 Å |
| 壳层 Rg shell_rg | 19.91 Å |
| 包络 Rg envelope_rg | 15.24 Å |
| 形状 Rg shape_rg | 14.41 Å |
| 总 Rg total_rg | 14.81 Å |
| 总原子数 total_atoms | 17700 |
| 残基数 n_residues | 520 |
| 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 | 48.4 Å |
| Rg (实空间) rg_real | 14.63 Å |
| Rg 误差 (实空间) rg_real_error | 0.41 Å |
| I(0) (实空间) i0_real | 1.2000e+09 |
| I(0) 误差 (实空间) i0_real_error | 1.3950e+07 |
| Rg (倒空间) rg_reciprocal | 14.63 Å |
| I(0) (倒空间) i0_reciprocal | 1200000000.0000 |
| 解质量估计 total_estimate | 0.8800 |
| 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 | 17.8 Å |
| 偏度 Skewness skewness | 0.352 |
| 峰度 Kurtosis kurtosis | -0.386 |
| 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 | 90120.0000 |
| 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: 0.862;
Stabil: 1.000;
Sysdev: 1.000;
Positv: 1.000;
Valcen: 0.887;
Smooth: 0.964
|
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 | — |
Entity 1
polymer
| 描述 description | ;RNA (5'-R(*GP*AP*CP*AP*GP*CP*UP*GP*CP*UP*GP*UP*C)-3')
; |
| 分子量 formula_weight | 4133.5 kDa |
| 来源方法 src_method | syn |
| 拷贝数 entity_count | 2 |
聚合体 Polymer
| 聚合体类型 type | polyribonucleotide |
| 链编号 strand_id | A,B |
| 原子数 atom_count | 17700 |
GACAGCUGCUGUC
Entity 2
non-polymer
| 描述 description | 4-[1-(2-aminoethyl)-4,5-dihydro-1H-imidazol-2-yl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzamide |
| 分子量 formula_weight | 376.5 kDa |
| 来源方法 src_method | syn |
| 拷贝数 entity_count | 1 |
NMR structures of small molecules bound to a model of a CUG RNA repeat expansion.
Bioorg.Med.Chem.Lett. (2024)
Files (7)
- pr_distribution /app/data/pr_computation/cp/9cpi/pr_distribution.json
- pr_output /app/data/pr_computation/cp/9cpi/9cpi.pr.out
- pr_plot /app/data/visualization/pr_computation/cp/9cpi/9cpi_pr_distribution.png
- saxs_curve_dat /app/data/saxs_computation/cp/9cpi/9cpi.dat
- saxs_fit /app/data/saxs_computation/cp/9cpi/9cpi.fit
- saxs_log /app/data/saxs_computation/cp/9cpi/9cpi.log
- saxs_plot /app/data/visualization/saxs_computation/cp/9cpi/9cpi_saxs_profile.png
Curves (3)
| fit |
/app/data/saxs_computation/cp/9cpi/9cpi.fit |
| pddf |
/app/data/pr_computation/cp/9cpi/9cpi.pr.out |
| profile |
/app/data/saxs_computation/cp/9cpi/9cpi.dat |