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 | 1pg9 |
| 沉积日期 deposition_date | 2003-05-28 |
| 结构标题 title | NMR Solution Structure of an Oxaliplatin 1,2-d(GG) Intrastrand Cross-Link in a DNA Dodecamer Duplex |
| 关键词 keywords | DEOXYRIBONUCLEIC ACID; OXALIPLATIN; DNA; DUPLEX; DODECAMER; NMR, DNA; DNA |
| 实验方法 method | SOLUTION NMR |
| 回转半径 Rg (Guinier) rg_guinier | 13.56 Å |
| 回转半径 Rg (电子) rg_electron | 13.15 Å |
| 零角强度 I(0) i0 | 3067600.00 |
| 分子量 molecular_weight | 7623.0 kDa |
| 排除体积 excluded_volume | 7266 ų |
| 包络体积 envelope_volume | 10137 ų |
| 水化壳体积 shell_volume | 7319 ų |
| 包络直径 envelope_diameter | 46.8 Å |
| 壳层 Rg shell_rg | 17.29 Å |
| 包络 Rg envelope_rg | 13.35 Å |
| 形状 Rg shape_rg | 13.14 Å |
| 总 Rg total_rg | 13.79 Å |
| 总原子数 total_atoms | 780 |
| 残基数 n_residues | 24 |
| 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 | 47.6 Å |
| Rg (实空间) rg_real | 13.61 Å |
| Rg 误差 (实空间) rg_real_error | 0.53 Å |
| I(0) (实空间) i0_real | 3.0680e+06 |
| I(0) 误差 (实空间) i0_real_error | 3.9220e+04 |
| Rg (倒空间) rg_reciprocal | 13.61 Å |
| I(0) (倒空间) i0_reciprocal | 3068000.0000 |
| 解质量估计 total_estimate | 0.8538 |
| 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 | 15.7 Å |
| 偏度 Skewness skewness | 0.422 |
| 峰度 Kurtosis kurtosis | -0.200 |
| 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 | 118600.0000 |
| 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: 0.743;
Stabil: 1.000;
Sysdev: 1.000;
Positv: 1.000;
Valcen: 0.876;
Smooth: 0.989
|
Entity 1
polymer
| 描述 description | 5'-D(*CP*CP*TP*CP*AP*GP*GP*CP*CP*TP*CP*C)-3' |
| 分子量 formula_weight | 3559.3 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 | 780 |
CCTCAGGCCTCC
Entity 2
polymer
| 描述 description | 5'-D(*GP*GP*AP*GP*GP*CP*CP*TP*GP*AP*GP*G)-3' |
| 分子量 formula_weight | 3768.5 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 |
GGAGGCCTGAGG
Entity 3
non-polymer
| 描述 description | CYCLOHEXANE-1(R),2(R)-DIAMINE-PLATINUM(II) |
| 分子量 formula_weight | 309.3 kDa |
| 来源方法 src_method | syn |
| 拷贝数 entity_count | 1 |
NMR solution structure of an oxaliplatin 1,2-d(GG) intrastrand cross-link in a DNA dodecamer duplex
J.Mol.Biol. (2004)
Files (7)
- pr_distribution /app/data/pr_computation/pg/1pg9/pr_distribution.json
- pr_output /app/data/pr_computation/pg/1pg9/1pg9.pr.out
- pr_plot /app/data/visualization/pr_computation/pg/1pg9/1pg9_pr_distribution.png
- saxs_curve_dat /app/data/saxs_computation/pg/1pg9/1pg9.dat
- saxs_fit /app/data/saxs_computation/pg/1pg9/1pg9.fit
- saxs_log /app/data/saxs_computation/pg/1pg9/1pg9.log
- saxs_plot /app/data/visualization/saxs_computation/pg/1pg9/1pg9_saxs_profile.png
Curves (3)
| fit |
/app/data/saxs_computation/pg/1pg9/1pg9.fit |
| pddf |
/app/data/pr_computation/pg/1pg9/1pg9.pr.out |
| profile |
/app/data/saxs_computation/pg/1pg9/1pg9.dat |