8epy
;The solution structure of abxF in complex with its product (-)-ABX, an enzyme catalyzing the formation of the chiral spiroketal of an anthrabenzoxocinone antibiotic, (-)-ABX ;
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 | 8epy |
| 沉积日期 deposition_date | 2022-10-06 |
| 结构标题 title | ;The solution structure of abxF in complex with its product (-)-ABX, an enzyme catalyzing the formation of the chiral spiroketal of an anthrabenzoxocinone antibiotic, (-)-ABX ; |
| 关键词 keywords | CYANA 3.98.13, enzyme, catalysis, chiral spiroketal, BIOSYNTHETIC PROTEIN-ANTIBIOTIC complex; BIOSYNTHETIC PROTEIN/ANTIBIOTIC |
| 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 | 18.87 Å |
| 回转半径 Rg (电子) rg_electron | 18.24 Å |
| 零角强度 I(0) i0 | 3812960000.00 |
| 分子量 molecular_weight | 512410.0 kDa |
| 排除体积 excluded_volume | 634310 ų |
| 包络体积 envelope_volume | 70674 ų |
| 水化壳体积 shell_volume | 26119 ų |
| 包络直径 envelope_diameter | 75.2 Å |
| 壳层 Rg shell_rg | 29.88 Å |
| 包络 Rg envelope_rg | 23.43 Å |
| 形状 Rg shape_rg | 18.21 Å |
| 总 Rg total_rg | 18.49 Å |
| 总原子数 total_atoms | 70420 |
| 残基数 n_residues | 4900 |
| 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 | 65.1 Å |
| Rg (实空间) rg_real | 18.80 Å |
| Rg 误差 (实空间) rg_real_error | 0.45 Å |
| I(0) (实空间) i0_real | 3.8130e+09 |
| I(0) 误差 (实空间) i0_real_error | 4.7550e+07 |
| Rg (倒空间) rg_reciprocal | 18.81 Å |
| I(0) (倒空间) i0_reciprocal | 3813000000.0000 |
| 解质量估计 total_estimate | 0.7760 |
| 解质量评级 solution_quality | GOOD a GOOD solution |
| P(r) 峰数 n_peaks | 3 |
| 主峰位置 r_peak_primary | 23.5 Å |
| 偏度 Skewness skewness | 0.277 |
| 峰度 Kurtosis kurtosis | -0.121 |
| 角度范围 angular_range | — – 0.4200 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 2818000.0000 |
| 实空间数据点数 n_real_points | 73 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.698; Stabil: 0.997; Sysdev: 1.000; Positv: 1.000; Valcen: 0.997; Smooth: 0.000 |