8e5c

Crystal Structure of SARS CoV-2 Mpro mutant L50F with Nirmatrelvir captured in two conformational states

Method: X-RAY DIFFRACTION Dmax: 78.8 Å Quality: REASONABLE

SAXS 散射曲线 SAXS Profile

SAXS profile for 8e5c

P(r) 距离分布 P(r) Distribution

P(r) distribution for 8e5c
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1. 结构基本信息 1. Structure Basics

条目编号 entry_id8e5c
沉积日期 deposition_date2022-08-20
结构标题 titleCrystal Structure of SARS CoV-2 Mpro mutant L50F with Nirmatrelvir captured in two conformational states
关键词 keywords;Coronavirus, COVID-19, COVID, PROTEASE, DRUG RESISTANCE, COMPLEX, HYDROLASE, DURG DISCOVERY, MAIN PROTEASE, MPRO, SUBSTRATE COMPLEX, Pfizer IV compound, L50F, Nirmatrelvir, VIRAL PROTEIN, VIRAL PROTEIN-HYDROLASE-INHIBITOR complex, HYDROLASE-INHIBITOR complex ;; VIRAL PROTEIN, HYDROLASE/INHIBITOR
实验方法 methodX-RAY DIFFRACTION

2. SAXS 参数 (CRYSOL 理论计算) 2. SAXS Parameters (CRYSOL)

回转半径 Rg (Guinier) rg_guinier22.36
回转半径 Rg (电子) rg_electron21.66
零角强度 I(0) i020286400.00
分子量 molecular_weight34097.0 kDa
排除体积 excluded_volume42508 ų
包络体积 envelope_volume49862 ų
水化壳体积 shell_volume19990 ų
包络直径 envelope_diameter79.6
壳层 Rg shell_rg27.63
包络 Rg envelope_rg22.07
形状 Rg shape_rg21.63
总 Rg total_rg22.54
总原子数 total_atoms2379
残基数 n_residues305
球谐函数阶数 n_harmonics20
q 范围 q_range— – 0.5000 −1
数据点数 n_points101
壳层类型 shell_typedirectional
溶剂电子密度 solvent_density0.3340 e/ų
壳层衬度 contrast_shell0.0300 e/ų
CRYSOL 版本 crysol_version4.1.3

3. P(r) 距离分布 (GNOM 反演) 3. P(r) Analysis (GNOM)

最大尺寸 Dmax dmax78.8
Rg (实空间) rg_real22.47
Rg 误差 (实空间) rg_real_error0.77
I(0) (实空间) i0_real2.0290e+07
I(0) 误差 (实空间) i0_real_error2.7400e+05
Rg (倒空间) rg_reciprocal22.44
I(0) (倒空间) i0_reciprocal20290000.0000
解质量估计 total_estimate0.6011
解质量评级 solution_quality REASONABLE a REASONABLE solution
P(r) 峰数 n_peaks3
主峰位置 r_peak_primary22.7
偏度 Skewness skewness0.499
峰度 Kurtosis kurtosis-0.288
角度范围 angular_range— – 0.3550 −1
当前正则化参数 α current_alpha0.0000
最高正则化参数 α highest_alpha8723000.0000
实空间数据点数 n_real_points67
GNOM 版本 gnom_version4.1.3
质量判据 quality_criteria AN1: 0.000; Oscil: 0.663; Stabil: 0.993; Sysdev: 0.328; Positv: 1.000; Valcen: 0.859; Smooth: 0.000

4. 晶体学与实验 4. Crystallography & Experiment

5. 实体与聚合体信息 (6)

7. 引用文献 (1)

8. 文件与曲线 (10)