1kfg
The X-ray Crystal Structure of Cel9G from Clostridium cellulolyticum complexed with a Thio-Oligosaccharide 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 | 1kfg |
| 沉积日期 deposition_date | 2001-11-20 |
| 结构标题 title | The X-ray Crystal Structure of Cel9G from Clostridium cellulolyticum complexed with a Thio-Oligosaccharide Inhibitor |
| 关键词 keywords | endoglucanase, family 9, thio-oligosaccharide, cellulose binding domain, (alpha-alpha)6-barrel, HYDROLASE; 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 | 41.55 Å |
| 回转半径 Rg (电子) rg_electron | 42.27 Å |
| 零角强度 I(0) i0 | 289640000.00 |
| 分子量 molecular_weight | 137270.0 kDa |
| 排除体积 excluded_volume | 170470 ų |
| 包络体积 envelope_volume | 209950 ų |
| 水化壳体积 shell_volume | 45520 ų |
| 包络直径 envelope_diameter | 162.8 Å |
| 壳层 Rg shell_rg | 42.33 Å |
| 包络 Rg envelope_rg | 42.65 Å |
| 形状 Rg shape_rg | 42.24 Å |
| 总 Rg total_rg | 42.36 Å |
| 总原子数 total_atoms | 9675 |
| 残基数 n_residues | 1225 |
| 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 | 152.8 Å |
| Rg (实空间) rg_real | 42.07 Å |
| Rg 误差 (实空间) rg_real_error | 1.98 Å |
| I(0) (实空间) i0_real | 2.8960e+08 |
| I(0) 误差 (实空间) i0_real_error | 5.6560e+06 |
| Rg (倒空间) rg_reciprocal | 41.55 Å |
| I(0) (倒空间) i0_reciprocal | 289500000.0000 |
| 解质量估计 total_estimate | 0.7627 |
| 解质量评级 solution_quality | GOOD a GOOD solution |
| P(r) 峰数 n_peaks | 2 |
| 主峰位置 r_peak_primary | 32.2 Å |
| 偏度 Skewness skewness | 0.691 |
| 峰度 Kurtosis kurtosis | 0.185 |
| 角度范围 angular_range | — – 0.1900 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 49940000.0000 |
| 实空间数据点数 n_real_points | 39 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.557; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.665; Smooth: 0.574 |
4. 晶体学与实验 4. Crystallography & Experiment
5. 实体与聚合体信息 (8)
6. 折叠分类 (SCOP + CATH) 8 domains
SCOP 2.08 (4 domains)
| 结构域编号 domain_id | d1kfga1 |
| 类 Class class | a — All alpha proteins |
| 折叠类型 Fold fold | a.102 — alpha/alpha toroid |
| 超家族 Superfamily superfamily | a.102.1 — Six-hairpin glycosidases |
| 家族 Family family | a.102.1.2 — Cellulases catalytic domain |
| 结构域编号 domain_id | d1kfga2 |
| 类 Class class | b — All beta proteins |
| 折叠类型 Fold fold | b.2 — Common fold of diphtheria toxin/transcription factors/cytochrome f |
| 超家族 Superfamily superfamily | b.2.2 — Carbohydrate-binding domain |
| 家族 Family family | b.2.2.2 — Cellulose-binding domain family III |
| 结构域编号 domain_id | d1kfgb1 |
| 类 Class class | a — All alpha proteins |
| 折叠类型 Fold fold | a.102 — alpha/alpha toroid |
| 超家族 Superfamily superfamily | a.102.1 — Six-hairpin glycosidases |
| 家族 Family family | a.102.1.2 — Cellulases catalytic domain |
| 结构域编号 domain_id | d1kfgb2 |
| 类 Class class | b — All beta proteins |
| 折叠类型 Fold fold | b.2 — Common fold of diphtheria toxin/transcription factors/cytochrome f |
| 超家族 Superfamily superfamily | b.2.2 — Carbohydrate-binding domain |
| 家族 Family family | b.2.2.2 — Cellulose-binding domain family III |
CATH v4.4 (4 domains)
| 结构域编号 domain_id | 1kfgA01 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 50 — Alpha/alpha barrel |
| 拓扑 Topology topology | 10 — Glycosyltransferase |
| 同源超家族 H-superfamily homologous superfamily | 10 — |
| 结构域编号 domain_id | 1kfgA02 |
| 类 Class class | 2 — Mainly Beta |
| 架构 Architecture architecture | 60 — Sandwich |
| 拓扑 Topology topology | 40 — Immunoglobulin-like |
| 同源超家族 H-superfamily homologous superfamily | 710 — Endoglucanase-like |
| 结构域编号 domain_id | 1kfgB01 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 50 — Alpha/alpha barrel |
| 拓扑 Topology topology | 10 — Glycosyltransferase |
| 同源超家族 H-superfamily homologous superfamily | 10 — |
| 结构域编号 domain_id | 1kfgB02 |
| 类 Class class | 2 — Mainly Beta |
| 架构 Architecture architecture | 60 — Sandwich |
| 拓扑 Topology topology | 40 — Immunoglobulin-like |
| 同源超家族 H-superfamily homologous superfamily | 710 — Endoglucanase-like |