2aaf
Structure of H278A arginine deiminase with L-arginine forming a S-alkylthiouronium reaction intermediate
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 | 2aaf |
| 沉积日期 deposition_date | 2005-07-13 |
| 结构标题 title | Structure of H278A arginine deiminase with L-arginine forming a S-alkylthiouronium reaction intermediate |
| 关键词 keywords | arginine degradation pathway, L-arginine deiminase, catalytic mechanism, 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 | 35.51 Å |
| 回转半径 Rg (电子) rg_electron | 34.75 Å |
| 零角强度 I(0) i0 | 501519000.00 |
| 分子量 molecular_weight | 181180.0 kDa |
| 排除体积 excluded_volume | 226800 ų |
| 包络体积 envelope_volume | 287720 ų |
| 水化壳体积 shell_volume | 65618 ų |
| 包络直径 envelope_diameter | 103.7 Å |
| 壳层 Rg shell_rg | 44.06 Å |
| 包络 Rg envelope_rg | 33.79 Å |
| 形状 Rg shape_rg | 34.76 Å |
| 总 Rg total_rg | 35.35 Å |
| 总原子数 total_atoms | 12740 |
| 残基数 n_residues | 1622 |
| 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 | 104.0 Å |
| Rg (实空间) rg_real | 35.20 Å |
| Rg 误差 (实空间) rg_real_error | 0.47 Å |
| I(0) (实空间) i0_real | 5.0150e+08 |
| I(0) 误差 (实空间) i0_real_error | 7.2370e+06 |
| Rg (倒空间) rg_reciprocal | 35.39 Å |
| I(0) (倒空间) i0_reciprocal | 501600000.0000 |
| 解质量估计 total_estimate | 0.9026 |
| 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 | 50.8 Å |
| 偏度 Skewness skewness | -0.043 |
| 峰度 Kurtosis kurtosis | -0.611 |
| 角度范围 angular_range | — – 0.2250 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 800800000.0000 |
| 实空间数据点数 n_real_points | 46 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.936; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.965; Smooth: 0.958 |
4. 晶体学与实验 4. Crystallography & Experiment
5. 实体与聚合体信息 (2)
6. 折叠分类 (SCOP + CATH) 12 domains
SCOP 2.08 (4 domains)
| 结构域编号 domain_id | d2aafa1 |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.126 — Pentein, beta/alpha-propeller |
| 超家族 Superfamily superfamily | d.126.1 — Pentein |
| 家族 Family family | d.126.1.4 — Arginine deiminase |
| 结构域编号 domain_id | d2aafb_ |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.126 — Pentein, beta/alpha-propeller |
| 超家族 Superfamily superfamily | d.126.1 — Pentein |
| 家族 Family family | d.126.1.4 — Arginine deiminase |
| 结构域编号 domain_id | d2aafc_ |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.126 — Pentein, beta/alpha-propeller |
| 超家族 Superfamily superfamily | d.126.1 — Pentein |
| 家族 Family family | d.126.1.4 — Arginine deiminase |
| 结构域编号 domain_id | d2aafd_ |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.126 — Pentein, beta/alpha-propeller |
| 超家族 Superfamily superfamily | d.126.1 — Pentein |
| 家族 Family family | d.126.1.4 — Arginine deiminase |
CATH v4.4 (8 domains)
| 结构域编号 domain_id | 2aafA01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 75 — 5-stranded Propeller |
| 拓扑 Topology topology | 10 — L-arginine/glycine Amidinotransferase; Chain A |
| 同源超家族 H-superfamily homologous superfamily | 10 — L-arginine/glycine Amidinotransferase; Chain A |
| 结构域编号 domain_id | 2aafA02 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 3930 — Pentein |
| 同源超家族 H-superfamily homologous superfamily | 10 — Arginine deiminase |
| 结构域编号 domain_id | 2aafB01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 75 — 5-stranded Propeller |
| 拓扑 Topology topology | 10 — L-arginine/glycine Amidinotransferase; Chain A |
| 同源超家族 H-superfamily homologous superfamily | 10 — L-arginine/glycine Amidinotransferase; Chain A |
| 结构域编号 domain_id | 2aafB02 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 3930 — Pentein |
| 同源超家族 H-superfamily homologous superfamily | 10 — Arginine deiminase |
| 结构域编号 domain_id | 2aafC01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 75 — 5-stranded Propeller |
| 拓扑 Topology topology | 10 — L-arginine/glycine Amidinotransferase; Chain A |
| 同源超家族 H-superfamily homologous superfamily | 10 — L-arginine/glycine Amidinotransferase; Chain A |
| 结构域编号 domain_id | 2aafC02 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 3930 — Pentein |
| 同源超家族 H-superfamily homologous superfamily | 10 — Arginine deiminase |
| 结构域编号 domain_id | 2aafD01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 75 — 5-stranded Propeller |
| 拓扑 Topology topology | 10 — L-arginine/glycine Amidinotransferase; Chain A |
| 同源超家族 H-superfamily homologous superfamily | 10 — L-arginine/glycine Amidinotransferase; Chain A |
| 结构域编号 domain_id | 2aafD02 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 3930 — Pentein |
| 同源超家族 H-superfamily homologous superfamily | 10 — Arginine deiminase |