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 | 1fj5 |
| 沉积日期 deposition_date | 2000-08-07 |
| 结构标题 title | TAMOXIFEN-DNA ADDUCT |
| 关键词 keywords | Covalent DNA-tamoxifen complex; groove binding; localized helical perturbation; widened minor groove, DNA; DNA |
| 实验方法 method | SOLUTION NMR |
| 回转半径 Rg (Guinier) rg_guinier | 11.93 Å |
| 回转半径 Rg (电子) rg_electron | 11.85 Å |
| 零角强度 I(0) i0 | 179903000.00 |
| 分子量 molecular_weight | 70651.0 kDa |
| 排除体积 excluded_volume | 70777 ų |
| 包络体积 envelope_volume | 13416 ų |
| 水化壳体积 shell_volume | 9092 ų |
| 包络直径 envelope_diameter | 43.8 Å |
| 壳层 Rg shell_rg | 18.06 Å |
| 包络 Rg envelope_rg | 13.51 Å |
| 形状 Rg shape_rg | 11.73 Å |
| 总 Rg total_rg | 12.22 Å |
| 总原子数 total_atoms | 7510 |
| 残基数 n_residues | 220 |
| 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 | 39.6 Å |
| Rg (实空间) rg_real | 11.96 Å |
| Rg 误差 (实空间) rg_real_error | 0.29 Å |
| I(0) (实空间) i0_real | 1.7990e+08 |
| I(0) 误差 (实空间) i0_real_error | 1.7970e+06 |
| Rg (倒空间) rg_reciprocal | 11.96 Å |
| I(0) (倒空间) i0_reciprocal | 179900000.0000 |
| 解质量估计 total_estimate | 0.8866 |
| 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 | 11.5 Å |
| 偏度 Skewness skewness | 0.316 |
| 峰度 Kurtosis kurtosis | -0.584 |
| 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 | 100500.0000 |
| 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: 0.901;
Stabil: 1.000;
Sysdev: 1.000;
Positv: 1.000;
Valcen: 0.830;
Smooth: 0.991
|
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 | 1 |
对称性 Symmetry
| 空间群 space_group | P 1 |
| 空间群编号 int_tables_number | 1 |
| 晶系 crystal_system | — |
Entity 1
polymer
| 描述 description | ;DNA (5'-D(*CP*CP*AP*TP*CP*GP*CP*TP*AP*CP*C)-3')
; |
| 分子量 formula_weight | 3254.1 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 | 7510 |
CCATCGCTACC
Entity 2
polymer
| 描述 description | ;DNA (5'-D(*GP*GP*TP*AP*GP*CP*GP*AP*TP*GP*G)-3')
; |
| 分子量 formula_weight | 3454.3 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 | B |
GGTAGCGATGG
Entity 3
non-polymer
| 描述 description | (Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHYLETHANAMINIUM |
| 分子量 formula_weight | 372.5 kDa |
| 来源方法 src_method | syn |
| 拷贝数 entity_count | 1 |
Accomodation of S-cis-tamoxifen-N(2)-guanine adduct within a bent and widened DNA minor groove.
J.Mol.Biol. (2000)
Files (7)
- pr_distribution /app/data/pr_computation/fj/1fj5/pr_distribution.json
- pr_output /app/data/pr_computation/fj/1fj5/1fj5.pr.out
- pr_plot /app/data/visualization/pr_computation/fj/1fj5/1fj5_pr_distribution.png
- saxs_curve_dat /app/data/saxs_computation/fj/1fj5/1fj5.dat
- saxs_fit /app/data/saxs_computation/fj/1fj5/1fj5.fit
- saxs_log /app/data/saxs_computation/fj/1fj5/1fj5.log
- saxs_plot /app/data/visualization/saxs_computation/fj/1fj5/1fj5_saxs_profile.png
Curves (3)
| fit |
/app/data/saxs_computation/fj/1fj5/1fj5.fit |
| pddf |
/app/data/pr_computation/fj/1fj5/1fj5.pr.out |
| profile |
/app/data/saxs_computation/fj/1fj5/1fj5.dat |