9nsb
Crystal structure of an MKP5 allosteric loop mutant, S446G, in complex with an allosteric inhibitor
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 | 9nsb |
| 沉积日期 deposition_date | 2025-03-16 |
| 最后修订 last_revision | 2025-07-30 |
| 结构标题 title | Crystal structure of an MKP5 allosteric loop mutant, S446G, in complex with an allosteric inhibitor |
| 关键词 keywords | MKP5, allosteric inhibitor, allosteric site, HYDROLASE-INHIBITOR complex; HYDROLASE/INHIBITOR |
| 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 | 34.06 Å |
| 回转半径 Rg (电子) rg_electron | 33.66 Å |
| 零角强度 I(0) i0 | 153286000.00 |
| 分子量 molecular_weight | 100980.0 kDa |
| 排除体积 excluded_volume | 127000 ų |
| 包络体积 envelope_volume | 162330 ų |
| 水化壳体积 shell_volume | 41392 ų |
| 包络直径 envelope_diameter | 120.0 Å |
| 壳层 Rg shell_rg | 39.30 Å |
| 包络 Rg envelope_rg | 32.93 Å |
| 形状 Rg shape_rg | 33.63 Å |
| 总 Rg total_rg | 34.22 Å |
| 总原子数 total_atoms | 13922 |
| 残基数 n_residues | 884 |
| 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 | 113.4 Å |
| Rg (实空间) rg_real | 34.07 Å |
| Rg 误差 (实空间) rg_real_error | 0.82 Å |
| I(0) (实空间) i0_real | 1.5330e+08 |
| I(0) 误差 (实空间) i0_real_error | 2.2460e+06 |
| Rg (倒空间) rg_reciprocal | 34.07 Å |
| I(0) (倒空间) i0_reciprocal | 153300000.0000 |
| 解质量估计 total_estimate | 0.8803 |
| 解质量评级 solution_quality | GOOD a GOOD solution |
| P(r) 峰数 n_peaks | 1 |
| 主峰位置 r_peak_primary | 44.4 Å |
| 偏度 Skewness skewness | 0.355 |
| 峰度 Kurtosis kurtosis | -0.152 |
| 角度范围 angular_range | — – 0.2300 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 16850000.0000 |
| 实空间数据点数 n_real_points | 47 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.861; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.856 |