1j3y
;Direct observation of photolysis-induced tertiary structural changes in human hemoglobin; Crystal structure of alpha(Fe)-beta(Ni) hemoglobin (laser photolysed) ;
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 | 1j3y |
| 沉积日期 deposition_date | 2003-02-21 |
| 结构标题 title | ;Direct observation of photolysis-induced tertiary structural changes in human hemoglobin; Crystal structure of alpha(Fe)-beta(Ni) hemoglobin (laser photolysed) ; |
| 关键词 keywords | ;Tertiary structure changes, Crystal photolysis, RIKEN Structural Genomics/Proteomics Initiative, RSGI, Structural Genomics, OXYGEN STORAGE-TRANSPORT COMPLEX ;; OXYGEN STORAGE/TRANSPORT |
| 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 | 38.46 Å |
| 回转半径 Rg (电子) rg_electron | 38.27 Å |
| 零角强度 I(0) i0 | 233948000.00 |
| 分子量 molecular_weight | 129200.0 kDa |
| 排除体积 excluded_volume | 163410 ų |
| 包络体积 envelope_volume | 208320 ų |
| 水化壳体积 shell_volume | 45865 ų |
| 包络直径 envelope_diameter | 124.6 Å |
| 壳层 Rg shell_rg | 43.73 Å |
| 包络 Rg envelope_rg | 37.65 Å |
| 形状 Rg shape_rg | 38.27 Å |
| 总 Rg total_rg | 38.59 Å |
| 总原子数 total_atoms | 9132 |
| 残基数 n_residues | 1148 |
| 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 | 121.1 Å |
| Rg (实空间) rg_real | 38.66 Å |
| Rg 误差 (实空间) rg_real_error | 1.16 Å |
| I(0) (实空间) i0_real | 2.3390e+08 |
| I(0) 误差 (实空间) i0_real_error | 3.8470e+06 |
| Rg (倒空间) rg_reciprocal | 38.54 Å |
| I(0) (倒空间) i0_reciprocal | 233900000.0000 |
| 解质量估计 total_estimate | 0.8260 |
| 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 | 35.5 Å |
| 偏度 Skewness skewness | 0.372 |
| 峰度 Kurtosis kurtosis | -0.727 |
| 角度范围 angular_range | — – 0.2050 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 74560000.0000 |
| 实空间数据点数 n_real_points | 42 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.808; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.940; Smooth: 0.373 |
4. 晶体学与实验 4. Crystallography & Experiment
5. 实体与聚合体信息 (7)
6. 折叠分类 (SCOP + CATH) 16 domains
SCOP 2.08 (8 domains)
| 结构域编号 domain_id | d1j3ya_ |
| 类 Class class | a — All alpha proteins |
| 折叠类型 Fold fold | a.1 — Globin-like |
| 超家族 Superfamily superfamily | a.1.1 — Globin-like |
| 家族 Family family | a.1.1.2 — Globins |
| 结构域编号 domain_id | d1j3yb_ |
| 类 Class class | a — All alpha proteins |
| 折叠类型 Fold fold | a.1 — Globin-like |
| 超家族 Superfamily superfamily | a.1.1 — Globin-like |
| 家族 Family family | a.1.1.2 — Globins |
| 结构域编号 domain_id | d1j3yc_ |
| 类 Class class | a — All alpha proteins |
| 折叠类型 Fold fold | a.1 — Globin-like |
| 超家族 Superfamily superfamily | a.1.1 — Globin-like |
| 家族 Family family | a.1.1.2 — Globins |
| 结构域编号 domain_id | d1j3yd_ |
| 类 Class class | a — All alpha proteins |
| 折叠类型 Fold fold | a.1 — Globin-like |
| 超家族 Superfamily superfamily | a.1.1 — Globin-like |
| 家族 Family family | a.1.1.2 — Globins |
| 结构域编号 domain_id | d1j3ye_ |
| 类 Class class | a — All alpha proteins |
| 折叠类型 Fold fold | a.1 — Globin-like |
| 超家族 Superfamily superfamily | a.1.1 — Globin-like |
| 家族 Family family | a.1.1.2 — Globins |
| 结构域编号 domain_id | d1j3yf_ |
| 类 Class class | a — All alpha proteins |
| 折叠类型 Fold fold | a.1 — Globin-like |
| 超家族 Superfamily superfamily | a.1.1 — Globin-like |
| 家族 Family family | a.1.1.2 — Globins |
| 结构域编号 domain_id | d1j3yg_ |
| 类 Class class | a — All alpha proteins |
| 折叠类型 Fold fold | a.1 — Globin-like |
| 超家族 Superfamily superfamily | a.1.1 — Globin-like |
| 家族 Family family | a.1.1.2 — Globins |
| 结构域编号 domain_id | d1j3yh_ |
| 类 Class class | a — All alpha proteins |
| 折叠类型 Fold fold | a.1 — Globin-like |
| 超家族 Superfamily superfamily | a.1.1 — Globin-like |
| 家族 Family family | a.1.1.2 — Globins |
CATH v4.4 (8 domains)
| 结构域编号 domain_id | 1j3yA00 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 490 — Globin-like |
| 同源超家族 H-superfamily homologous superfamily | 10 — Globins |
| 结构域编号 domain_id | 1j3yB00 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 490 — Globin-like |
| 同源超家族 H-superfamily homologous superfamily | 10 — Globins |
| 结构域编号 domain_id | 1j3yC00 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 490 — Globin-like |
| 同源超家族 H-superfamily homologous superfamily | 10 — Globins |
| 结构域编号 domain_id | 1j3yD00 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 490 — Globin-like |
| 同源超家族 H-superfamily homologous superfamily | 10 — Globins |
| 结构域编号 domain_id | 1j3yE00 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 490 — Globin-like |
| 同源超家族 H-superfamily homologous superfamily | 10 — Globins |
| 结构域编号 domain_id | 1j3yF00 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 490 — Globin-like |
| 同源超家族 H-superfamily homologous superfamily | 10 — Globins |
| 结构域编号 domain_id | 1j3yG00 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 490 — Globin-like |
| 同源超家族 H-superfamily homologous superfamily | 10 — Globins |
| 结构域编号 domain_id | 1j3yH00 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 490 — Globin-like |
| 同源超家族 H-superfamily homologous superfamily | 10 — Globins |