2ktt
Solution Structure of a Covalently Bound Pyrrolo[2,1-c][1,4]benzodiazepine-Benzimidazole Hybrid to a 10mer DNA Duplex
SAXS 散射曲线 SAXS Profile
P(r) 距离分布 P(r) Distribution
1. 结构基本信息 1. Structure Basics
| 条目编号 entry_id | 2ktt |
| 沉积日期 deposition_date | 2010-02-08 |
| 结构标题 title | Solution Structure of a Covalently Bound Pyrrolo[2,1-c][1,4]benzodiazepine-Benzimidazole Hybrid to a 10mer DNA Duplex |
| 关键词 keywords | DNA duplex, Pyrrolobenzodiazepine, PBD-benzimidazole hybrid, DNA-drug complex, DNA; DNA |
| 实验方法 method | SOLUTION NMR |
2. SAXS 参数 (CRYSOL 理论计算) 2. SAXS Parameters (CRYSOL)
| 回转半径 Rg (Guinier) rg_guinier | 11.99 Å |
| 回转半径 Rg (电子) rg_electron | 11.71 Å |
| 零角强度 I(0) i0 | 25500800.00 |
| 分子量 molecular_weight | 26660.0 kDa |
| 排除体积 excluded_volume | 27153 ų |
| 包络体积 envelope_volume | 9581 ų |
| 水化壳体积 shell_volume | 7279 ų |
| 包络直径 envelope_diameter | 39.8 Å |
| 壳层 Rg shell_rg | 16.85 Å |
| 包络 Rg envelope_rg | 12.47 Å |
| 形状 Rg shape_rg | 11.55 Å |
| 总 Rg total_rg | 12.27 Å |
| 总原子数 total_atoms | 2872 |
| 残基数 n_residues | 80 |
| 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 |
3. P(r) 距离分布 (GNOM 反演) 3. P(r) Analysis (GNOM)
| 最大尺寸 Dmax dmax | 38.3 Å |
| Rg (实空间) rg_real | 12.01 Å |
| Rg 误差 (实空间) rg_real_error | 0.33 Å |
| I(0) (实空间) i0_real | 2.5500e+07 |
| I(0) 误差 (实空间) i0_real_error | 3.0630e+05 |
| Rg (倒空间) rg_reciprocal | 12.01 Å |
| I(0) (倒空间) i0_reciprocal | 25500000.0000 |
| 解质量估计 total_estimate | 0.8821 |
| 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 | 11.6 Å |
| 偏度 Skewness skewness | 0.282 |
| 峰度 Kurtosis kurtosis | -0.568 |
| 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 | 116000.0000 |
| 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: 0.864; Stabil: 0.997; Sysdev: 1.000; Positv: 1.000; Valcen: 0.935; Smooth: 0.945 |