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 | 8epe |
| 沉积日期 deposition_date | 2022-10-05 |
| 结构标题 title | Engineering Crystals with Tunable Symmetries from 14- or 16-Base-Long DNA Strands |
| 关键词 keywords | DNA, Four-Fold Rotational Axis, Left-Handed, Parallel; DNA |
| 实验方法 method | X-RAY DIFFRACTION |
| 回转半径 Rg (Guinier) rg_guinier | 13.83 Å |
| 回转半径 Rg (电子) rg_electron | 13.45 Å |
| 零角强度 I(0) i0 | 1348410.00 |
| 分子量 molecular_weight | 4898.0 kDa |
| 排除体积 excluded_volume | 4691 ų |
| 包络体积 envelope_volume | 6999 ų |
| 水化壳体积 shell_volume | 5271 ų |
| 包络直径 envelope_diameter | 43.3 Å |
| 壳层 Rg shell_rg | 16.70 Å |
| 包络 Rg envelope_rg | 13.42 Å |
| 形状 Rg shape_rg | 13.29 Å |
| 总 Rg total_rg | 14.23 Å |
| 总原子数 total_atoms | 325 |
| 残基数 n_residues | 16 |
| 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 | 45.9 Å |
| Rg (实空间) rg_real | 13.97 Å |
| Rg 误差 (实空间) rg_real_error | 0.42 Å |
| I(0) (实空间) i0_real | 1.3480e+06 |
| I(0) 误差 (实空间) i0_real_error | 1.5400e+04 |
| Rg (倒空间) rg_reciprocal | 13.96 Å |
| I(0) (倒空间) i0_reciprocal | 1348000.0000 |
| 解质量估计 total_estimate | 0.8600 |
| 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 | 13.4 Å |
| 偏度 Skewness skewness | 0.404 |
| 峰度 Kurtosis kurtosis | -0.594 |
| 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 | 48530.0000 |
| 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: 0.861;
Stabil: 0.999;
Sysdev: 1.000;
Positv: 1.000;
Valcen: 0.629;
Smooth: 0.964
|
晶胞参数 Unit Cell
| 晶胞边长 a length_a | 34.915 Å |
| 晶胞边长 b length_b | 34.915 Å |
| 晶胞边长 c length_c | 104.976 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 43 2 2 |
| 空间群编号 int_tables_number | 95 |
| 晶系 crystal_system | tetragonal |
精修参数 Refinement
| 分辨率 resolution | 2.450 Å |
| 最低分辨率 resolution_low | 34.920 Å |
| R 因子 r_factor | 0.2405 |
| R_work r_work | 0.2383 |
| R_free r_free | 0.2621 |
衍射实验 Diffraction
Entity 1
polymer
| 描述 description | ;DNA (5'-D(P*CP*GP*TP*GP*GP*G)-3')
; |
| 分子量 formula_weight | 1865.2 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 | C |
| 原子数 atom_count | 325 |
CGTGGG
Entity 2
polymer
| 描述 description | ;DNA (5'-D(*CP*GP*AP*CP*G)-3')
; |
| 分子量 formula_weight | 1505.0 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 |
CGACG
Entity 3
polymer
| 描述 description | ;DNA (5'-D(P*CP*CP*CP*GP*C)-3')
; |
| 分子量 formula_weight | 1441.0 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 |
CCCGC
Engineering DNA Crystals toward Studying DNA-Guest Molecule Interactions.
J.Am.Chem.Soc. (2023)
Files (7)
- pr_distribution /app/data/pr_computation/ep/8epe/pr_distribution.json
- pr_output /app/data/pr_computation/ep/8epe/8epe.pr.out
- pr_plot /app/data/visualization/pr_computation/ep/8epe/8epe_pr_distribution.png
- saxs_curve_dat /app/data/saxs_computation/ep/8epe/8epe.dat
- saxs_fit /app/data/saxs_computation/ep/8epe/8epe.fit
- saxs_log /app/data/saxs_computation/ep/8epe/8epe.log
- saxs_plot /app/data/visualization/saxs_computation/ep/8epe/8epe_saxs_profile.png
Curves (3)
| fit |
/app/data/saxs_computation/ep/8epe/8epe.fit |
| pddf |
/app/data/pr_computation/ep/8epe/8epe.pr.out |
| profile |
/app/data/saxs_computation/ep/8epe/8epe.dat |