1fez
THE CRYSTAL STRUCTURE OF BACILLUS CEREUS PHOSPHONOACETALDEHYDE HYDROLASE COMPLEXED WITH TUNGSTATE, A PRODUCT ANALOG
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 | 1fez |
| 沉积日期 deposition_date | 2000-07-24 |
| 结构标题 title | THE CRYSTAL STRUCTURE OF BACILLUS CEREUS PHOSPHONOACETALDEHYDE HYDROLASE COMPLEXED WITH TUNGSTATE, A PRODUCT ANALOG |
| 关键词 keywords | HAD-family alpha/beta core domain, Mg(II) binding site, 5-helix bundle, 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 | 43.41 Å |
| 回转半径 Rg (电子) rg_electron | 43.09 Å |
| 零角强度 I(0) i0 | 204714000.00 |
| 分子量 molecular_weight | 117050.0 kDa |
| 排除体积 excluded_volume | 146120 ų |
| 包络体积 envelope_volume | 208340 ų |
| 水化壳体积 shell_volume | 40354 ų |
| 包络直径 envelope_diameter | 148.1 Å |
| 壳层 Rg shell_rg | 48.75 Å |
| 包络 Rg envelope_rg | 41.30 Å |
| 形状 Rg shape_rg | 43.11 Å |
| 总 Rg total_rg | 43.28 Å |
| 总原子数 total_atoms | 8178 |
| 残基数 n_residues | 1024 |
| 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 | 136.7 Å |
| Rg (实空间) rg_real | 43.45 Å |
| Rg 误差 (实空间) rg_real_error | 1.07 Å |
| I(0) (实空间) i0_real | 2.0470e+08 |
| I(0) 误差 (实空间) i0_real_error | 3.6430e+06 |
| Rg (倒空间) rg_reciprocal | 43.41 Å |
| I(0) (倒空间) i0_reciprocal | 204700000.0000 |
| 解质量估计 total_estimate | 0.8418 |
| 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 | 64.5 Å |
| 偏度 Skewness skewness | 0.155 |
| 峰度 Kurtosis kurtosis | -0.649 |
| 角度范围 angular_range | — – 0.1800 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 8902000.0000 |
| 实空间数据点数 n_real_points | 37 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.835; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.912; Smooth: 0.523 |
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) 12 domains
SCOP 2.08 (4 domains)
| 结构域编号 domain_id | d1feza_ |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.108 — HAD-like |
| 超家族 Superfamily superfamily | c.108.1 — HAD-like |
| 家族 Family family | c.108.1.3 — Phosphonoacetaldehyde hydrolase-like |
| 结构域编号 domain_id | d1fezb_ |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.108 — HAD-like |
| 超家族 Superfamily superfamily | c.108.1 — HAD-like |
| 家族 Family family | c.108.1.3 — Phosphonoacetaldehyde hydrolase-like |
| 结构域编号 domain_id | d1fezc_ |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.108 — HAD-like |
| 超家族 Superfamily superfamily | c.108.1 — HAD-like |
| 家族 Family family | c.108.1.3 — Phosphonoacetaldehyde hydrolase-like |
| 结构域编号 domain_id | d1fezd_ |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.108 — HAD-like |
| 超家族 Superfamily superfamily | c.108.1 — HAD-like |
| 家族 Family family | c.108.1.3 — Phosphonoacetaldehyde hydrolase-like |
CATH v4.4 (8 domains)
| 结构域编号 domain_id | 1fezA01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 40 — 3-Layer(aba) Sandwich |
| 拓扑 Topology topology | 50 — Rossmann fold |
| 同源超家族 H-superfamily homologous superfamily | 1000 — HAD superfamily/HAD-like |
| 结构域编号 domain_id | 1fezA02 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 150 — DNA polymerase; domain 1 |
| 同源超家族 H-superfamily homologous superfamily | 240 — Putative phosphatase; domain 2 |
| 结构域编号 domain_id | 1fezB01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 40 — 3-Layer(aba) Sandwich |
| 拓扑 Topology topology | 50 — Rossmann fold |
| 同源超家族 H-superfamily homologous superfamily | 1000 — HAD superfamily/HAD-like |
| 结构域编号 domain_id | 1fezB02 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 150 — DNA polymerase; domain 1 |
| 同源超家族 H-superfamily homologous superfamily | 240 — Putative phosphatase; domain 2 |
| 结构域编号 domain_id | 1fezC01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 40 — 3-Layer(aba) Sandwich |
| 拓扑 Topology topology | 50 — Rossmann fold |
| 同源超家族 H-superfamily homologous superfamily | 1000 — HAD superfamily/HAD-like |
| 结构域编号 domain_id | 1fezC02 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 150 — DNA polymerase; domain 1 |
| 同源超家族 H-superfamily homologous superfamily | 240 — Putative phosphatase; domain 2 |
| 结构域编号 domain_id | 1fezD01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 40 — 3-Layer(aba) Sandwich |
| 拓扑 Topology topology | 50 — Rossmann fold |
| 同源超家族 H-superfamily homologous superfamily | 1000 — HAD superfamily/HAD-like |
| 结构域编号 domain_id | 1fezD02 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 150 — DNA polymerase; domain 1 |
| 同源超家族 H-superfamily homologous superfamily | 240 — Putative phosphatase; domain 2 |