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 | 1n5c |
| 沉积日期 deposition_date | 2002-11-05 |
| 结构标题 title | Crystal Structure Analysis of the B-DNA Dodecamer CGCGAATT(ethenoC)GCG |
| 关键词 keywords | ;B form double helix, 3, N4-etheno-2'-cytidine modification opposite G, DNA
;; DNA |
| 实验方法 method | X-RAY DIFFRACTION |
| 回转半径 Rg (Guinier) rg_guinier | 14.06 Å |
| 回转半径 Rg (电子) rg_electron | 13.74 Å |
| 零角强度 I(0) i0 | 728868.00 |
| 分子量 molecular_weight | 3703.0 kDa |
| 排除体积 excluded_volume | 3617 ų |
| 包络体积 envelope_volume | 5764 ų |
| 水化壳体积 shell_volume | 4211 ų |
| 包络直径 envelope_diameter | 44.6 Å |
| 壳层 Rg shell_rg | 17.24 Å |
| 包络 Rg envelope_rg | 13.57 Å |
| 形状 Rg shape_rg | 13.63 Å |
| 总 Rg total_rg | 14.52 Å |
| 总原子数 total_atoms | 246 |
| 残基数 n_residues | 11 |
| 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 | 46.0 Å |
| Rg (实空间) rg_real | 14.20 Å |
| Rg 误差 (实空间) rg_real_error | 0.34 Å |
| I(0) (实空间) i0_real | 7.2890e+05 |
| I(0) 误差 (实空间) i0_real_error | 7.6070e+03 |
| Rg (倒空间) rg_reciprocal | 14.19 Å |
| I(0) (倒空间) i0_reciprocal | 728900.0000 |
| 解质量估计 total_estimate | 0.8255 |
| 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 | 9.3 Å |
| 偏度 Skewness skewness | 0.262 |
| 峰度 Kurtosis kurtosis | -0.880 |
| 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 | 22680.0000 |
| 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: 0.802;
Stabil: 1.000;
Sysdev: 1.000;
Positv: 1.000;
Valcen: 0.358;
Smooth: 0.963
|
晶胞参数 Unit Cell
| 晶胞边长 a length_a | 26.723 Å |
| 晶胞边长 b length_b | 26.723 Å |
| 晶胞边长 c length_c | 101.544 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 | 120.00 ° |
| 晶胞分子数 Z z_pdb | 6 |
对称性 Symmetry
| 空间群 space_group | P 32 1 2 |
| 空间群编号 int_tables_number | 153 |
| 晶系 crystal_system | — |
精修参数 Refinement
| 分辨率 resolution | 1.790 Å |
| 最低分辨率 resolution_low | 20.000 Å |
| R 因子 r_factor | 0.1610 |
| R_work r_work | — |
| R_free r_free | 0.2190 |
衍射实验 Diffraction
Entity 1
polymer
| 描述 description | 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(EDC)P*GP*CP*G)-3' |
| 分子量 formula_weight | 3687.4 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 | 319 |
CGCGAATTXGCG
Entity 2
non-polymer
| 描述 description | SODIUM ION |
| 分子量 formula_weight | 23.0 kDa |
| 来源方法 src_method | syn |
| 拷贝数 entity_count | 1 |
Entity 3
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 | 73 |
;Crystallographic Characterization of an Exocyclic DNA Adduct: 3,N4-etheno-2'-deoxycytidine in the Dodecamer 5'-CGCGAATT(ethenoC)GCG-3'
;
J.Mol.Biol. (2003)
Files (7)
- pr_distribution /app/data/pr_computation/n5/1n5c/pr_distribution.json
- pr_output /app/data/pr_computation/n5/1n5c/1n5c.pr.out
- pr_plot /app/data/visualization/pr_computation/n5/1n5c/1n5c_pr_distribution.png
- saxs_curve_dat /app/data/saxs_computation/n5/1n5c/1n5c.dat
- saxs_fit /app/data/saxs_computation/n5/1n5c/1n5c.fit
- saxs_log /app/data/saxs_computation/n5/1n5c/1n5c.log
- saxs_plot /app/data/visualization/saxs_computation/n5/1n5c/1n5c_saxs_profile.png
Curves (3)
| fit |
/app/data/saxs_computation/n5/1n5c/1n5c.fit |
| pddf |
/app/data/pr_computation/n5/1n5c/1n5c.pr.out |
| profile |
/app/data/saxs_computation/n5/1n5c/1n5c.dat |