2hkd
The crystal structure of engineered OSPA
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 | 2hkd |
| 沉积日期 deposition_date | 2006-07-03 |
| 结构标题 title | The crystal structure of engineered OSPA |
| 关键词 keywords | BETA SHEET, engineered protein, DE NOVO PROTEIN; DE NOVO PROTEIN |
| 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 | 30.92 Å |
| 回转半径 Rg (电子) rg_electron | 30.70 Å |
| 零角强度 I(0) i0 | 19943800.00 |
| 分子量 molecular_weight | 33981.0 kDa |
| 排除体积 excluded_volume | 42352 ų |
| 包络体积 envelope_volume | 59994 ų |
| 水化壳体积 shell_volume | 18167 ų |
| 包络直径 envelope_diameter | 108.5 Å |
| 壳层 Rg shell_rg | 34.27 Å |
| 包络 Rg envelope_rg | 30.09 Å |
| 形状 Rg shape_rg | 30.71 Å |
| 总 Rg total_rg | 31.05 Å |
| 总原子数 total_atoms | 2382 |
| 残基数 n_residues | 315 |
| 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 | 31.36 Å |
| Rg 误差 (实空间) rg_real_error | 1.00 Å |
| I(0) (实空间) i0_real | 1.9940e+07 |
| I(0) 误差 (实空间) i0_real_error | 3.1630e+05 |
| Rg (倒空间) rg_reciprocal | 31.18 Å |
| I(0) (倒空间) i0_reciprocal | 19940000.0000 |
| 解质量估计 total_estimate | 0.7822 |
| 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 | 22.4 Å |
| 偏度 Skewness skewness | 0.476 |
| 峰度 Kurtosis kurtosis | -0.615 |
| 角度范围 angular_range | — – 0.2550 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 1367000.0000 |
| 实空间数据点数 n_real_points | 52 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.682; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.293; Smooth: 0.824 |
4. 晶体学与实验 4. Crystallography & Experiment
5. 实体与聚合体信息 (3)
6. 折叠分类 (SCOP + CATH) 3 domains
CATH v4.4 (3 domains)
| 结构域编号 domain_id | 2hkdA01 |
| 类 Class class | 2 — Mainly Beta |
| 架构 Architecture architecture | 40 — Beta Barrel |
| 拓扑 Topology topology | 128 — Lipocalin |
| 同源超家族 H-superfamily homologous superfamily | 160 — C1 set domains (antibody constant domain-like) |
| 结构域编号 domain_id | 2hkdA02 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 90 — Alpha-Beta Complex |
| 拓扑 Topology topology | 930 — Outer Surface Protein A; domain 3 |
| 同源超家族 H-superfamily homologous superfamily | 1 — |
| 结构域编号 domain_id | 2hkdA03 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 90 — Alpha-Beta Complex |
| 拓扑 Topology topology | 930 — Outer Surface Protein A; domain 3 |
| 同源超家族 H-superfamily homologous superfamily | 1 — |