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 | 1ilc |
| 沉积日期 deposition_date | 2001-05-08 |
| 结构标题 title | DNA Bending by an Adenine-Thymine Tract and Its Role in Gene Regulation. |
| 关键词 keywords | B-DNA DOUBLE HELIX, DODECAMER DUPLEX, HPV E2 DNA TARGET, DNA; DNA |
| 实验方法 method | X-RAY DIFFRACTION |
| 回转半径 Rg (Guinier) rg_guinier | 25.66 Å |
| 回转半径 Rg (电子) rg_electron | 25.79 Å |
| 零角强度 I(0) i0 | 21720400.00 |
| 分子量 molecular_weight | 21933.0 kDa |
| 排除体积 excluded_volume | 21326 ų |
| 包络体积 envelope_volume | 35877 ų |
| 水化壳体积 shell_volume | 13739 ų |
| 包络直径 envelope_diameter | 88.6 Å |
| 壳层 Rg shell_rg | 28.57 Å |
| 包络 Rg envelope_rg | 25.30 Å |
| 形状 Rg shape_rg | 25.73 Å |
| 总 Rg total_rg | 26.11 Å |
| 总原子数 total_atoms | 1458 |
| 残基数 n_residues | 72 |
| 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 | 86.4 Å |
| Rg (实空间) rg_real | 25.98 Å |
| Rg 误差 (实空间) rg_real_error | 0.88 Å |
| I(0) (实空间) i0_real | 2.1720e+07 |
| I(0) 误差 (实空间) i0_real_error | 3.4740e+05 |
| Rg (倒空间) rg_reciprocal | 25.89 Å |
| I(0) (倒空间) i0_reciprocal | 21720000.0000 |
| 解质量估计 total_estimate | 0.8320 |
| 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 | 22.3 Å |
| 偏度 Skewness skewness | 0.498 |
| 峰度 Kurtosis kurtosis | -0.542 |
| 角度范围 angular_range | — – 0.3100 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 468100.0000 |
| 实空间数据点数 n_real_points | 63 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria |
AN1: 0.000;
Oscil: 0.787;
Stabil: 1.000;
Sysdev: 1.000;
Positv: 1.000;
Valcen: 0.511;
Smooth: 0.938
|
晶胞参数 Unit Cell
| 晶胞边长 a length_a | 39.821 Å |
| 晶胞边长 b length_b | 40.160 Å |
| 晶胞边长 c length_c | 39.460 Å |
| 晶胞夹角 α angle_alpha | 74.42 ° |
| 晶胞夹角 β angle_beta | 76.44 ° |
| 晶胞夹角 γ angle_gamma | 59.90 ° |
| 晶胞分子数 Z z_pdb | 6 |
对称性 Symmetry
| 空间群 space_group | P 1 |
| 空间群编号 int_tables_number | 1 |
| 晶系 crystal_system | — |
精修参数 Refinement
| 分辨率 resolution | 2.200 Å |
| 最低分辨率 resolution_low | 19.000 Å |
| R 因子 r_factor | 0.2240 |
| R_work r_work | 0.2220 |
| R_free r_free | 0.2920 |
衍射实验 Diffraction
Entity 1
polymer
| 描述 description | 5'-D(*AP*CP*CP*GP*AP*AP*TP*TP*CP*GP*GP*T)-3' |
| 分子量 formula_weight | 3662.4 kDa |
| 来源方法 src_method | syn |
| 拷贝数 entity_count | 6 |
聚合体 Polymer
| 聚合体类型 type | polydeoxyribonucleotide |
| 链编号 strand_id | A,B,C,D,E,F |
| 原子数 atom_count | 1572 |
ACCGAATTCGGT
Entity 2
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 | 114 |
DNA bending by an adenine--thymine tract and its role in gene regulation.
Proc.Natl.Acad.Sci.USA (2001)
Files (7)
- pr_distribution /app/data/pr_computation/il/1ilc/pr_distribution.json
- pr_output /app/data/pr_computation/il/1ilc/1ilc.pr.out
- pr_plot /app/data/visualization/pr_computation/il/1ilc/1ilc_pr_distribution.png
- saxs_curve_dat /app/data/saxs_computation/il/1ilc/1ilc.dat
- saxs_fit /app/data/saxs_computation/il/1ilc/1ilc.fit
- saxs_log /app/data/saxs_computation/il/1ilc/1ilc.log
- saxs_plot /app/data/visualization/saxs_computation/il/1ilc/1ilc_saxs_profile.png
Curves (3)
| fit |
/app/data/saxs_computation/il/1ilc/1ilc.fit |
| pddf |
/app/data/pr_computation/il/1ilc/1ilc.pr.out |
| profile |
/app/data/saxs_computation/il/1ilc/1ilc.dat |