1w99
Mosquito-larvicidal toxin Cry4Ba from Bacillus thuringiensis ssp. Israelensis
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 | 1w99 |
| 沉积日期 deposition_date | 2004-10-07 |
| 结构标题 title | Mosquito-larvicidal toxin Cry4Ba from Bacillus thuringiensis ssp. Israelensis |
| 关键词 keywords | MEMBRANE PORE, BIO-INSECTICIDE, DIPTERAN SPECIFICITY, CONFORMATIONAL CHANGE, HYDROPHOBIC PATCH, TOXIN; TOXIN |
| 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 | 26.89 Å |
| 回转半径 Rg (电子) rg_electron | 25.77 Å |
| 零角强度 I(0) i0 | 76043000.00 |
| 分子量 molecular_weight | 65289.0 kDa |
| 排除体积 excluded_volume | 80038 ų |
| 包络体积 envelope_volume | 96855 ų |
| 水化壳体积 shell_volume | 31231 ų |
| 包络直径 envelope_diameter | 91.2 Å |
| 壳层 Rg shell_rg | 33.06 Å |
| 包络 Rg envelope_rg | 25.91 Å |
| 形状 Rg shape_rg | 25.72 Å |
| 总 Rg total_rg | 26.63 Å |
| 总原子数 total_atoms | 4493 |
| 残基数 n_residues | 558 |
| 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 | 86.0 Å |
| Rg (实空间) rg_real | 26.78 Å |
| Rg 误差 (实空间) rg_real_error | 0.66 Å |
| I(0) (实空间) i0_real | 7.6040e+07 |
| I(0) 误差 (实空间) i0_real_error | 1.1930e+06 |
| Rg (倒空间) rg_reciprocal | 26.81 Å |
| I(0) (倒空间) i0_reciprocal | 76040000.0000 |
| 解质量估计 total_estimate | 0.8228 |
| 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 | 33.5 Å |
| 偏度 Skewness skewness | 0.206 |
| 峰度 Kurtosis kurtosis | -0.416 |
| 角度范围 angular_range | — – 0.2950 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 11460000.0000 |
| 实空间数据点数 n_real_points | 60 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.900; Stabil: 0.998; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.000 |
4. 晶体学与实验 4. Crystallography & Experiment
5. 实体与聚合体信息 (4)
6. 折叠分类 (SCOP + CATH) 6 domains
SCOP 2.08 (3 domains)
| 结构域编号 domain_id | d1w99a1 |
| 类 Class class | f — Membrane and cell surface proteins and peptides |
| 折叠类型 Fold fold | f.1 — Toxins' membrane translocation domains |
| 超家族 Superfamily superfamily | f.1.3 — delta-Endotoxin (insectocide), N-terminal domain |
| 家族 Family family | f.1.3.1 — delta-Endotoxin (insectocide), N-terminal domain |
| 结构域编号 domain_id | d1w99a2 |
| 类 Class class | b — All beta proteins |
| 折叠类型 Fold fold | b.77 — beta-Prism I |
| 超家族 Superfamily superfamily | b.77.2 — delta-Endotoxin (insectocide), middle domain |
| 家族 Family family | b.77.2.1 — delta-Endotoxin (insectocide), middle domain |
| 结构域编号 domain_id | d1w99a3 |
| 类 Class class | b — All beta proteins |
| 折叠类型 Fold fold | b.18 — Galactose-binding domain-like |
| 超家族 Superfamily superfamily | b.18.1 — Galactose-binding domain-like |
| 家族 Family family | b.18.1.3 — delta-Endotoxin, C-terminal domain |
CATH v4.4 (3 domains)
| 结构域编号 domain_id | 1w99A01 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 20 — Up-down Bundle |
| 拓扑 Topology topology | 190 — Delta-Endotoxin; domain 1 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Pesticidal crystal protein, N-terminal domain |
| 结构域编号 domain_id | 1w99A02 |
| 类 Class class | 2 — Mainly Beta |
| 架构 Architecture architecture | 60 — Sandwich |
| 拓扑 Topology topology | 120 — Jelly Rolls |
| 同源超家族 H-superfamily homologous superfamily | 260 — Galactose-binding domain-like |
| 结构域编号 domain_id | 1w99A03 |
| 类 Class class | 2 — Mainly Beta |
| 架构 Architecture architecture | 100 — Aligned Prism |
| 拓扑 Topology topology | 10 — Vitelline Membrane Outer Layer Protein I, subunit A |
| 同源超家族 H-superfamily homologous superfamily | 10 — Pesticidal crystal protein, central domain |