SAXS 散射曲线 SAXS Profile
P(r) 距离分布 P(r) Distribution
下载 Download
| 条目编号 entry_id | 8xic |
| 沉积日期 deposition_date | 2023-12-19 |
| 结构标题 title | ;Structure of Trioxacarcin A covalently bound to guanosine-2'-fluorinated d(AACCGGTT)2
; |
| 关键词 keywords | Complex, DNA alkylation, Base mismatch, DNA; DNA |
| 实验方法 method | SOLUTION NMR |
| 回转半径 Rg (Guinier) rg_guinier | 10.74 Å |
| 回转半径 Rg (电子) rg_electron | 10.76 Å |
| 零角强度 I(0) i0 | 507635000.00 |
| 分子量 molecular_weight | 133260.0 kDa |
| 排除体积 excluded_volume | 141450 ų |
| 包络体积 envelope_volume | 8071 ų |
| 水化壳体积 shell_volume | 6740 ų |
| 包络直径 envelope_diameter | 36.0 Å |
| 壳层 Rg shell_rg | 15.69 Å |
| 包络 Rg envelope_rg | 11.28 Å |
| 形状 Rg shape_rg | 10.66 Å |
| 总 Rg total_rg | 11.03 Å |
| 总原子数 total_atoms | 14720 |
| 残基数 n_residues | 200 |
| 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 | 33.0 Å |
| Rg (实空间) rg_real | 10.71 Å |
| Rg 误差 (实空间) rg_real_error | 0.24 Å |
| I(0) (实空间) i0_real | 5.0760e+08 |
| I(0) 误差 (实空间) i0_real_error | 5.1250e+06 |
| Rg (倒空间) rg_reciprocal | 10.71 Å |
| I(0) (倒空间) i0_reciprocal | 507600000.0000 |
| 解质量估计 total_estimate | 0.8338 |
| 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 | 12.9 Å |
| 偏度 Skewness skewness | 0.211 |
| 峰度 Kurtosis kurtosis | -0.385 |
| 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 | 33080.0000 |
| 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: 0.946;
Stabil: 1.000;
Sysdev: 1.000;
Positv: 1.000;
Valcen: 0.997;
Smooth: 0.000
|
Entity 1
polymer
| 描述 description | ;DNA (5'-D(*AP*AP*CP*CP*2''F-GP*2''F-GP*TP*T)-3')
; |
| 分子量 formula_weight | 2382.6 kDa |
| 来源方法 src_method | syn |
| 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 | 14720 |
XACCXXTT
Entity 2
non-polymer
| 描述 description | Trioxacarcin A, bound form |
| 分子量 formula_weight | 878.9 kDa |
| 来源方法 src_method | syn |
| 拷贝数 entity_count | 2 |
Different DNA Binding and Damage Mode between Anticancer Antibiotics Trioxacarcin A and LL-D49194 alpha 1.
Jacs Au (2024)
Files (7)
- pr_distribution /app/data/pr_computation/xi/8xic/pr_distribution.json
- pr_output /app/data/pr_computation/xi/8xic/8xic.pr.out
- pr_plot /app/data/visualization/pr_computation/xi/8xic/8xic_pr_distribution.png
- saxs_curve_dat /app/data/saxs_computation/xi/8xic/8xic.dat
- saxs_fit /app/data/saxs_computation/xi/8xic/8xic.fit
- saxs_log /app/data/saxs_computation/xi/8xic/8xic.log
- saxs_plot /app/data/visualization/saxs_computation/xi/8xic/8xic_saxs_profile.png
Curves (3)
| fit |
/app/data/saxs_computation/xi/8xic/8xic.fit |
| pddf |
/app/data/pr_computation/xi/8xic/8xic.pr.out |
| profile |
/app/data/saxs_computation/xi/8xic/8xic.dat |