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 | 1p20 |
| 沉积日期 deposition_date | 2003-04-14 |
| 结构标题 title | Surprising Roles of Electrostatic Interactions in DNA-Ligand Complexes |
| 关键词 keywords | adriamycin, intercalation, electrostatics, thallium, DNA; DNA |
| 实验方法 method | X-RAY DIFFRACTION |
| 回转半径 Rg (Guinier) rg_guinier | 9.75 Å |
| 回转半径 Rg (电子) rg_electron | 9.04 Å |
| 零角强度 I(0) i0 | 555954.00 |
| 分子量 molecular_weight | 2953.0 kDa |
| 排除体积 excluded_volume | 2545 ų |
| 包络体积 envelope_volume | 3104 ų |
| 水化壳体积 shell_volume | 3626 ų |
| 包络直径 envelope_diameter | 29.8 Å |
| 壳层 Rg shell_rg | 12.48 Å |
| 包络 Rg envelope_rg | 9.16 Å |
| 形状 Rg shape_rg | 8.78 Å |
| 总 Rg total_rg | 10.01 Å |
| 总原子数 total_atoms | 162 |
| 残基数 n_residues | 6 |
| 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 | 33.1 Å |
| Rg (实空间) rg_real | 9.82 Å |
| Rg 误差 (实空间) rg_real_error | 0.40 Å |
| I(0) (实空间) i0_real | 5.5600e+05 |
| I(0) 误差 (实空间) i0_real_error | 5.9640e+03 |
| Rg (倒空间) rg_reciprocal | 9.82 Å |
| I(0) (倒空间) i0_reciprocal | 556000.0000 |
| 解质量估计 total_estimate | 0.8128 |
| 解质量评级 solution_quality |
GOOD
a GOOD solution
|
| P(r) 峰数 n_peaks | 3 |
| 主峰位置 r_peak_primary | 10.1 Å |
| 偏度 Skewness skewness | 0.219 |
| 峰度 Kurtosis kurtosis | -0.755 |
| 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 | 3330.0000 |
| 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: 0.694;
Stabil: 0.991;
Sysdev: 1.000;
Positv: 1.000;
Valcen: 0.625;
Smooth: 0.884
|
晶胞参数 Unit Cell
| 晶胞边长 a length_a | 27.894 Å |
| 晶胞边长 b length_b | 27.894 Å |
| 晶胞边长 c length_c | 52.270 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 | 8 |
对称性 Symmetry
| 空间群 space_group | P 41 21 2 |
| 空间群编号 int_tables_number | 92 |
| 晶系 crystal_system | — |
精修参数 Refinement
| 分辨率 resolution | 1.340 Å |
| 最低分辨率 resolution_low | 35.000 Å |
| R 因子 r_factor | 0.1890 |
| R_work r_work | 0.1930 |
| R_free r_free | 0.2150 |
衍射实验 Diffraction
Entity 1
polymer
| 描述 description | 5'-D(*CP*GP*AP*TP*CP*G)-3' |
| 分子量 formula_weight | 1809.2 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 | 220 |
CGATCG
Entity 2
non-polymer
| 描述 description | DOXORUBICIN |
| 分子量 formula_weight | 543.5 kDa |
| 来源方法 src_method | syn |
| 拷贝数 entity_count | 1 |
Entity 3
non-polymer
| 描述 description | THALLIUM (I) ION |
| 分子量 formula_weight | 204.4 kDa |
| 来源方法 src_method | syn |
| 拷贝数 entity_count | 3 |
Entity 4
water
| 描述 description | water |
| 分子量 formula_weight | 18.0 kDa |
| 来源方法 src_method | nat |
| 拷贝数 entity_count | 58 |
Surprising Roles of Electrostatic Interactions in DNA-Ligand Complexes
Biopolymers (2003)
Files (7)
- pr_distribution /app/data/pr_computation/p2/1p20/pr_distribution.json
- pr_output /app/data/pr_computation/p2/1p20/1p20.pr.out
- pr_plot /app/data/visualization/pr_computation/p2/1p20/1p20_pr_distribution.png
- saxs_curve_dat /app/data/saxs_computation/p2/1p20/1p20.dat
- saxs_fit /app/data/saxs_computation/p2/1p20/1p20.fit
- saxs_log /app/data/saxs_computation/p2/1p20/1p20.log
- saxs_plot /app/data/visualization/saxs_computation/p2/1p20/1p20_saxs_profile.png
Curves (3)
| fit |
/app/data/saxs_computation/p2/1p20/1p20.fit |
| pddf |
/app/data/pr_computation/p2/1p20/1p20.pr.out |
| profile |
/app/data/saxs_computation/p2/1p20/1p20.dat |