1gql
Structure of Pseudomonas cellulosa alpha-D-glucuronidase complexed with glucuronic acid and xylotriose
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 | 1gql |
| 沉积日期 deposition_date | 2001-11-26 |
| 结构标题 title | Structure of Pseudomonas cellulosa alpha-D-glucuronidase complexed with glucuronic acid and xylotriose |
| 关键词 keywords | HYDROLASE, GLUCURONIDASE, (ALPHA-BETA)8 BARREL, GLYCOSIDE HYDROLASE, GLUCURONIC ACID, XYLOTRIOSE; HYDROLASE |
| 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 | 34.71 Å |
| 回转半径 Rg (电子) rg_electron | 33.83 Å |
| 零角强度 I(0) i0 | 398294000.00 |
| 分子量 molecular_weight | 160910.0 kDa |
| 排除体积 excluded_volume | 200670 ų |
| 包络体积 envelope_volume | 235480 ų |
| 水化壳体积 shell_volume | 55464 ų |
| 包络直径 envelope_diameter | 110.7 Å |
| 壳层 Rg shell_rg | 42.31 Å |
| 包络 Rg envelope_rg | 34.02 Å |
| 形状 Rg shape_rg | 33.79 Å |
| 总 Rg total_rg | 34.51 Å |
| 总原子数 total_atoms | 11362 |
| 残基数 n_residues | 1401 |
| 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 | 107.6 Å |
| Rg (实空间) rg_real | 34.55 Å |
| Rg 误差 (实空间) rg_real_error | 0.58 Å |
| I(0) (实空间) i0_real | 3.9830e+08 |
| I(0) 误差 (实空间) i0_real_error | 5.9100e+06 |
| Rg (倒空间) rg_reciprocal | 34.65 Å |
| I(0) (倒空间) i0_reciprocal | 398300000.0000 |
| 解质量估计 total_estimate | 0.9043 |
| 解质量评级 solution_quality | EXCELLENT a EXCELLENT solution |
| P(r) 峰数 n_peaks | 1 |
| 主峰位置 r_peak_primary | 44.5 Å |
| 偏度 Skewness skewness | 0.155 |
| 峰度 Kurtosis kurtosis | -0.546 |
| 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 | 125100000.0000 |
| 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: 0.941; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.987; Smooth: 0.942 |
4. 晶体学与实验 4. Crystallography & Experiment
5. 实体与聚合体信息 (6)
6. 折叠分类 (SCOP + CATH) 10 domains
SCOP 2.08 (4 domains)
| 结构域编号 domain_id | d1gqla1 |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.1 — TIM beta/alpha-barrel |
| 超家族 Superfamily superfamily | c.1.8 — (Trans)glycosidases |
| 家族 Family family | c.1.8.10 — alpha-D-glucuronidase/Hyaluronidase catalytic domain |
| 结构域编号 domain_id | d1gqla2 |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.92 — Zincin-like |
| 超家族 Superfamily superfamily | d.92.2 — beta-N-acetylhexosaminidase-like domain |
| 家族 Family family | d.92.2.2 — alpha-D-glucuronidase, N-terminal domain |
| 结构域编号 domain_id | d1gqlb1 |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.1 — TIM beta/alpha-barrel |
| 超家族 Superfamily superfamily | c.1.8 — (Trans)glycosidases |
| 家族 Family family | c.1.8.10 — alpha-D-glucuronidase/Hyaluronidase catalytic domain |
| 结构域编号 domain_id | d1gqlb2 |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.92 — Zincin-like |
| 超家族 Superfamily superfamily | d.92.2 — beta-N-acetylhexosaminidase-like domain |
| 家族 Family family | d.92.2.2 — alpha-D-glucuronidase, N-terminal domain |
CATH v4.4 (6 domains)
| 结构域编号 domain_id | 1gqlA01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 30 — 2-Layer Sandwich |
| 拓扑 Topology topology | 379 — Chitobiase; domain 2 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Chitobiase/beta-hexosaminidase domain 2-like |
| 结构域编号 domain_id | 1gqlA02 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 20 — Alpha-Beta Barrel |
| 拓扑 Topology topology | 20 — TIM Barrel |
| 同源超家族 H-superfamily homologous superfamily | 80 — Glycosidases |
| 结构域编号 domain_id | 1gqlA03 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 90 — Alpha-Beta Complex |
| 拓扑 Topology topology | 1330 — Alpha-d-glucuronidase, C-terminal Domain |
| 同源超家族 H-superfamily homologous superfamily | 10 — Alpha-glucuronidase, C-terminal domain |
| 结构域编号 domain_id | 1gqlB01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 30 — 2-Layer Sandwich |
| 拓扑 Topology topology | 379 — Chitobiase; domain 2 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Chitobiase/beta-hexosaminidase domain 2-like |
| 结构域编号 domain_id | 1gqlB02 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 20 — Alpha-Beta Barrel |
| 拓扑 Topology topology | 20 — TIM Barrel |
| 同源超家族 H-superfamily homologous superfamily | 80 — Glycosidases |
| 结构域编号 domain_id | 1gqlB03 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 90 — Alpha-Beta Complex |
| 拓扑 Topology topology | 1330 — Alpha-d-glucuronidase, C-terminal Domain |
| 同源超家族 H-superfamily homologous superfamily | 10 — Alpha-glucuronidase, C-terminal domain |