9o44
Crystal structure of the L411W mutant of pregnane X receptor ligand binding domain (apo form)
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 | 9o44 |
| 沉积日期 deposition_date | 2025-04-08 |
| 结构标题 title | Crystal structure of the L411W mutant of pregnane X receptor ligand binding domain (apo form) |
| 关键词 keywords | Pregnane X receptor, PXR, NR1I2, transcription factor, nuclear receptor, drug metabolism, TRANSCRIPTION; TRANSCRIPTION |
| 实验方法 method | X-RAY DIFFRACTION |
2. SAXS 参数 (CRYSOL 理论计算) 2. SAXS Parameters (CRYSOL)
| 回转半径 Rg (Guinier) rg_guinier | 32.91 Å |
| 回转半径 Rg (电子) rg_electron | 32.88 Å |
| 零角强度 I(0) i0 | 67137800.00 |
| 分子量 molecular_weight | 66637.0 kDa |
| 排除体积 excluded_volume | 84074 ų |
| 包络体积 envelope_volume | 106850 ų |
| 水化壳体积 shell_volume | 28843 ų |
| 包络直径 envelope_diameter | 114.2 Å |
| 壳层 Rg shell_rg | 36.98 Å |
| 包络 Rg envelope_rg | 32.73 Å |
| 形状 Rg shape_rg | 32.84 Å |
| 总 Rg total_rg | 33.36 Å |
| 总原子数 total_atoms | 4689 |
| 残基数 n_residues | 587 |
| 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 | 110.3 Å |
| Rg (实空间) rg_real | 33.28 Å |
| Rg 误差 (实空间) rg_real_error | 0.97 Å |
| I(0) (实空间) i0_real | 6.7140e+07 |
| I(0) 误差 (实空间) i0_real_error | 1.1770e+06 |
| Rg (倒空间) rg_reciprocal | 33.13 Å |
| I(0) (倒空间) i0_reciprocal | 67130000.0000 |
| 解质量估计 total_estimate | 0.5853 |
| 解质量评级 solution_quality | REASONABLE a REASONABLE solution |
| P(r) 峰数 n_peaks | 1 |
| 主峰位置 r_peak_primary | 27.6 Å |
| 偏度 Skewness skewness | 0.472 |
| 峰度 Kurtosis kurtosis | -0.584 |
| 角度范围 angular_range | — – 0.2400 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 26600000.0000 |
| 实空间数据点数 n_real_points | 49 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.688; Stabil: 1.000; Sysdev: 0.049; Positv: 1.000; Valcen: 0.625; Smooth: 0.768 |