9eev
;Crystal structure of the SARS-CoV-2 Omicron nsp5 main protease (Mpro) E166V mutant in complex with inhibitor Nirmatrelvir (PF-07321332) ;
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 | 9eev |
| 沉积日期 deposition_date | 2024-11-19 |
| 最后修订 last_revision | 2025-06-18 |
| 结构标题 title | ;Crystal structure of the SARS-CoV-2 Omicron nsp5 main protease (Mpro) E166V mutant in complex with inhibitor Nirmatrelvir (PF-07321332) ; |
| 关键词 keywords | viral protein, NSP5, MPRO, 3CLPRO, SARS-COV-2, NIR, nirmatrelvir, drug resistance, 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 | 22.46 Å |
| 回转半径 Rg (电子) rg_electron | 21.75 Å |
| 零角强度 I(0) i0 | 20052900.00 |
| 分子量 molecular_weight | 33716.0 kDa |
| 排除体积 excluded_volume | 42053 ų |
| 包络体积 envelope_volume | 49800 ų |
| 水化壳体积 shell_volume | 19945 ų |
| 包络直径 envelope_diameter | 81.1 Å |
| 壳层 Rg shell_rg | 27.48 Å |
| 包络 Rg envelope_rg | 22.08 Å |
| 形状 Rg shape_rg | 21.74 Å |
| 总 Rg total_rg | 22.55 Å |
| 总原子数 total_atoms | 2362 |
| 残基数 n_residues | 301 |
| 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 | 82.8 Å |
| Rg (实空间) rg_real | 22.56 Å |
| Rg 误差 (实空间) rg_real_error | 0.89 Å |
| I(0) (实空间) i0_real | 2.0050e+07 |
| I(0) 误差 (实空间) i0_real_error | 2.7920e+05 |
| Rg (倒空间) rg_reciprocal | 22.54 Å |
| I(0) (倒空间) i0_reciprocal | 20050000.0000 |
| 解质量估计 total_estimate | 0.7332 |
| 解质量评级 solution_quality | REASONABLE a REASONABLE solution |
| P(r) 峰数 n_peaks | 3 |
| 主峰位置 r_peak_primary | 22.6 Å |
| 偏度 Skewness skewness | 0.485 |
| 峰度 Kurtosis kurtosis | -0.315 |
| 角度范围 angular_range | — – 0.3550 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 9170000.0000 |
| 实空间数据点数 n_real_points | 67 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.587; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.771; Smooth: 0.000 |