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 | 1kvh |
| 沉积日期 deposition_date | 2002-01-26 |
| 结构标题 title | ;NCSi-gb-bulge-DNA complex induced formation of a DNA bulge structure by a molecular wedge ligand-post-activated neocarzinostatin chromophore
; |
| 关键词 keywords | DNA; DNA |
| 实验方法 method | SOLUTION NMR |
| 回转半径 Rg (Guinier) rg_guinier | 12.19 Å |
| 回转半径 Rg (电子) rg_electron | 11.94 Å |
| 零角强度 I(0) i0 | 65670100.00 |
| 分子量 molecular_weight | 42808.0 kDa |
| 排除体积 excluded_volume | 43149 ų |
| 包络体积 envelope_volume | 9777 ų |
| 水化壳体积 shell_volume | 7451 ų |
| 包络直径 envelope_diameter | 45.9 Å |
| 壳层 Rg shell_rg | 16.74 Å |
| 包络 Rg envelope_rg | 12.79 Å |
| 形状 Rg shape_rg | 11.81 Å |
| 总 Rg total_rg | 12.32 Å |
| 总原子数 total_atoms | 4564 |
| 残基数 n_residues | 126 |
| 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 | 43.9 Å |
| Rg (实空间) rg_real | 12.25 Å |
| Rg 误差 (实空间) rg_real_error | 0.39 Å |
| I(0) (实空间) i0_real | 6.5670e+07 |
| I(0) 误差 (实空间) i0_real_error | 6.7420e+05 |
| Rg (倒空间) rg_reciprocal | 12.24 Å |
| I(0) (倒空间) i0_reciprocal | 65670000.0000 |
| 解质量估计 total_estimate | 0.8370 |
| 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 | 15.0 Å |
| 偏度 Skewness skewness | 0.409 |
| 峰度 Kurtosis kurtosis | -0.257 |
| 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 | 49670.0000 |
| 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: 1.000;
Sysdev: 1.000;
Positv: 1.000;
Valcen: 0.802;
Smooth: 0.994
|
Entity 1
polymer
| 描述 description | 5'-D(*CP*CP*CP*GP*AP*TP*GP*C)-3' |
| 分子量 formula_weight | 2387.6 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 | 4564 |
CCCGATGC
Entity 2
polymer
| 描述 description | 5'-D(*GP*CP*AP*AP*TP*TP*CP*GP*GP*G)-3' |
| 分子量 formula_weight | 3085.0 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 |
GCAATTCGGG
Entity 3
non-polymer
| 描述 description | ;SPIRO[[7-METHOXY-5-METHYL-1,2-DIHYDRO-NAPHTHALENE]-3,1'-[5-HYDROXY-9-[2-METHYLAMINO-2,6-DIDEOXYGALACTOPYRANOSYL-OXY]-5-(2-OXO-[1,3]DIOXOLAN-4-YL)-3A,5,9,9A-TETRAHYDRO-3H-1-OXA-CYCLOPENTA[A]-S-INDACEN-2-ONE]]
; |
| 分子量 formula_weight | 662.7 kDa |
| 来源方法 src_method | syn |
| 拷贝数 entity_count | 1 |
Induced formation of a DNA bulge structure by a molecular wedge ligand-postactivated neocarzinostatin chromophore.
Biochemistry (2002)
Files (7)
- pr_distribution /app/data/pr_computation/kv/1kvh/pr_distribution.json
- pr_output /app/data/pr_computation/kv/1kvh/1kvh.pr.out
- pr_plot /app/data/visualization/pr_computation/kv/1kvh/1kvh_pr_distribution.png
- saxs_curve_dat /app/data/saxs_computation/kv/1kvh/1kvh.dat
- saxs_fit /app/data/saxs_computation/kv/1kvh/1kvh.fit
- saxs_log /app/data/saxs_computation/kv/1kvh/1kvh.log
- saxs_plot /app/data/visualization/saxs_computation/kv/1kvh/1kvh_saxs_profile.png
Curves (3)
| fit |
/app/data/saxs_computation/kv/1kvh/1kvh.fit |
| pddf |
/app/data/pr_computation/kv/1kvh/1kvh.pr.out |
| profile |
/app/data/saxs_computation/kv/1kvh/1kvh.dat |