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 | 1ih2 |
| 沉积日期 deposition_date | 2001-04-18 |
| 结构标题 title | Crystal Structure of GGBr5CGBr5CC |
| 关键词 keywords | B to A DNA transition, DNA transition, structural transition, DNA; DNA |
| 实验方法 method | X-RAY DIFFRACTION |
| 回转半径 Rg (Guinier) rg_guinier | 9.79 Å |
| 回转半径 Rg (电子) rg_electron | 9.21 Å |
| 零角强度 I(0) i0 | 973272.00 |
| 分子量 molecular_weight | 3910.0 kDa |
| 排除体积 excluded_volume | 3553 ų |
| 包络体积 envelope_volume | 4455 ų |
| 水化壳体积 shell_volume | 4648 ų |
| 包络直径 envelope_diameter | 29.8 Å |
| 壳层 Rg shell_rg | 13.39 Å |
| 包络 Rg envelope_rg | 9.51 Å |
| 形状 Rg shape_rg | 9.19 Å |
| 总 Rg total_rg | 10.06 Å |
| 总原子数 total_atoms | 244 |
| 残基数 n_residues | 8 |
| 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 | 32.4 Å |
| Rg (实空间) rg_real | 9.77 Å |
| Rg 误差 (实空间) rg_real_error | 0.29 Å |
| I(0) (实空间) i0_real | 9.7330e+05 |
| I(0) 误差 (实空间) i0_real_error | 1.1320e+04 |
| Rg (倒空间) rg_reciprocal | 9.77 Å |
| I(0) (倒空间) i0_reciprocal | 973300.0000 |
| 解质量估计 total_estimate | 0.8989 |
| 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 | 12.7 Å |
| 偏度 Skewness skewness | 0.179 |
| 峰度 Kurtosis kurtosis | -0.481 |
| 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 | 19650.0000 |
| 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: 0.913;
Stabil: 1.000;
Sysdev: 1.000;
Positv: 1.000;
Valcen: 0.959;
Smooth: 0.982
|
晶胞参数 Unit Cell
| 晶胞边长 a length_a | 60.672 Å |
| 晶胞边长 b length_b | 60.672 Å |
| 晶胞边长 c length_c | 24.612 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 | 16 |
对称性 Symmetry
| 空间群 space_group | P 43 21 2 |
| 空间群编号 int_tables_number | 96 |
| 晶系 crystal_system | — |
精修参数 Refinement
| 分辨率 resolution | 2.800 Å |
| 最低分辨率 resolution_low | 20.000 Å |
| R 因子 r_factor | 0.2400 |
| R_work r_work | 0.2110 |
| R_free r_free | 0.2570 |
衍射实验 Diffraction
Entity 1
polymer
| 描述 description | 5'-D(*GP*GP*(CBR)P*GP*(CBR)P*C)-3' |
| 分子量 formula_weight | 1968.0 kDa |
| 来源方法 src_method | syn |
| 拷贝数 entity_count | 2 |
聚合体 Polymer
| 聚合体类型 type | polydeoxyribonucleotide |
| 链编号 strand_id | A,B |
| 原子数 atom_count | 246 |
GGCGCC
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 | 2 |
A crystallographic map of the transition from B-DNA to A-DNA.
Proc.Natl.Acad.Sci.USA (2001)
Files (7)
- pr_distribution /app/data/pr_computation/ih/1ih2/pr_distribution.json
- pr_output /app/data/pr_computation/ih/1ih2/1ih2.pr.out
- pr_plot /app/data/visualization/pr_computation/ih/1ih2/1ih2_pr_distribution.png
- saxs_curve_dat /app/data/saxs_computation/ih/1ih2/1ih2.dat
- saxs_fit /app/data/saxs_computation/ih/1ih2/1ih2.fit
- saxs_log /app/data/saxs_computation/ih/1ih2/1ih2.log
- saxs_plot /app/data/visualization/saxs_computation/ih/1ih2/1ih2_saxs_profile.png
Curves (3)
| fit |
/app/data/saxs_computation/ih/1ih2/1ih2.fit |
| pddf |
/app/data/pr_computation/ih/1ih2/1ih2.pr.out |
| profile |
/app/data/saxs_computation/ih/1ih2/1ih2.dat |