1gn2
S123C mutant of the iron-superoxide dismutase from Mycobacterium tuberculosis.
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 | 1gn2 |
| 沉积日期 deposition_date | 2001-10-02 |
| 结构标题 title | S123C mutant of the iron-superoxide dismutase from Mycobacterium tuberculosis. |
| 关键词 keywords | OXIDOREDUCTASE, IRON; OXIDOREDUCTASE |
| 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 | 42.17 Å |
| 回转半径 Rg (电子) rg_electron | 42.05 Å |
| 零角强度 I(0) i0 | 449411000.00 |
| 分子量 molecular_weight | 176840.0 kDa |
| 排除体积 excluded_volume | 221590 ų |
| 包络体积 envelope_volume | 278500 ų |
| 水化壳体积 shell_volume | 55633 ų |
| 包络直径 envelope_diameter | 141.5 Å |
| 壳层 Rg shell_rg | 46.47 Å |
| 包络 Rg envelope_rg | 41.56 Å |
| 形状 Rg shape_rg | 42.05 Å |
| 总 Rg total_rg | 42.26 Å |
| 总原子数 total_atoms | 12552 |
| 残基数 n_residues | 1584 |
| 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 | 139.3 Å |
| Rg (实空间) rg_real | 42.38 Å |
| Rg 误差 (实空间) rg_real_error | 1.19 Å |
| I(0) (实空间) i0_real | 4.4940e+08 |
| I(0) 误差 (实空间) i0_real_error | 7.9890e+06 |
| Rg (倒空间) rg_reciprocal | 42.17 Å |
| I(0) (倒空间) i0_reciprocal | 449300000.0000 |
| 解质量估计 total_estimate | 0.8332 |
| 解质量评级 solution_quality | GOOD a GOOD solution |
| P(r) 峰数 n_peaks | 1 |
| 主峰位置 r_peak_primary | 37.6 Å |
| 偏度 Skewness skewness | 0.431 |
| 峰度 Kurtosis kurtosis | -0.599 |
| 角度范围 angular_range | — – 0.1850 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 115300000.0000 |
| 实空间数据点数 n_real_points | 38 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.763; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.930; Smooth: 0.609 |
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) 32 domains
SCOP 2.08 (16 domains)
| 结构域编号 domain_id | d1gn2a1 |
| 类 Class class | a — All alpha proteins |
| 折叠类型 Fold fold | a.2 — Long alpha-hairpin |
| 超家族 Superfamily superfamily | a.2.11 — Fe,Mn superoxide dismutase (SOD), N-terminal domain |
| 家族 Family family | a.2.11.1 — Fe,Mn superoxide dismutase (SOD), N-terminal domain |
| 结构域编号 domain_id | d1gn2a2 |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.44 — Fe,Mn superoxide dismutase (SOD), C-terminal domain |
| 超家族 Superfamily superfamily | d.44.1 — Fe,Mn superoxide dismutase (SOD), C-terminal domain |
| 家族 Family family | d.44.1.1 — Fe,Mn superoxide dismutase (SOD), C-terminal domain |
| 结构域编号 domain_id | d1gn2b1 |
| 类 Class class | a — All alpha proteins |
| 折叠类型 Fold fold | a.2 — Long alpha-hairpin |
| 超家族 Superfamily superfamily | a.2.11 — Fe,Mn superoxide dismutase (SOD), N-terminal domain |
| 家族 Family family | a.2.11.1 — Fe,Mn superoxide dismutase (SOD), N-terminal domain |
| 结构域编号 domain_id | d1gn2b2 |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.44 — Fe,Mn superoxide dismutase (SOD), C-terminal domain |
| 超家族 Superfamily superfamily | d.44.1 — Fe,Mn superoxide dismutase (SOD), C-terminal domain |
| 家族 Family family | d.44.1.1 — Fe,Mn superoxide dismutase (SOD), C-terminal domain |
| 结构域编号 domain_id | d1gn2c1 |
| 类 Class class | a — All alpha proteins |
| 折叠类型 Fold fold | a.2 — Long alpha-hairpin |
| 超家族 Superfamily superfamily | a.2.11 — Fe,Mn superoxide dismutase (SOD), N-terminal domain |
| 家族 Family family | a.2.11.1 — Fe,Mn superoxide dismutase (SOD), N-terminal domain |
| 结构域编号 domain_id | d1gn2c2 |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.44 — Fe,Mn superoxide dismutase (SOD), C-terminal domain |
| 超家族 Superfamily superfamily | d.44.1 — Fe,Mn superoxide dismutase (SOD), C-terminal domain |
| 家族 Family family | d.44.1.1 — Fe,Mn superoxide dismutase (SOD), C-terminal domain |
| 结构域编号 domain_id | d1gn2d1 |
| 类 Class class | a — All alpha proteins |
| 折叠类型 Fold fold | a.2 — Long alpha-hairpin |
| 超家族 Superfamily superfamily | a.2.11 — Fe,Mn superoxide dismutase (SOD), N-terminal domain |
| 家族 Family family | a.2.11.1 — Fe,Mn superoxide dismutase (SOD), N-terminal domain |
| 结构域编号 domain_id | d1gn2d2 |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.44 — Fe,Mn superoxide dismutase (SOD), C-terminal domain |
| 超家族 Superfamily superfamily | d.44.1 — Fe,Mn superoxide dismutase (SOD), C-terminal domain |
| 家族 Family family | d.44.1.1 — Fe,Mn superoxide dismutase (SOD), C-terminal domain |
| 结构域编号 domain_id | d1gn2e1 |
| 类 Class class | a — All alpha proteins |
| 折叠类型 Fold fold | a.2 — Long alpha-hairpin |
| 超家族 Superfamily superfamily | a.2.11 — Fe,Mn superoxide dismutase (SOD), N-terminal domain |
| 家族 Family family | a.2.11.1 — Fe,Mn superoxide dismutase (SOD), N-terminal domain |
| 结构域编号 domain_id | d1gn2e2 |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.44 — Fe,Mn superoxide dismutase (SOD), C-terminal domain |
| 超家族 Superfamily superfamily | d.44.1 — Fe,Mn superoxide dismutase (SOD), C-terminal domain |
| 家族 Family family | d.44.1.1 — Fe,Mn superoxide dismutase (SOD), C-terminal domain |
| 结构域编号 domain_id | d1gn2f1 |
| 类 Class class | a — All alpha proteins |
| 折叠类型 Fold fold | a.2 — Long alpha-hairpin |
| 超家族 Superfamily superfamily | a.2.11 — Fe,Mn superoxide dismutase (SOD), N-terminal domain |
| 家族 Family family | a.2.11.1 — Fe,Mn superoxide dismutase (SOD), N-terminal domain |
| 结构域编号 domain_id | d1gn2f2 |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.44 — Fe,Mn superoxide dismutase (SOD), C-terminal domain |
| 超家族 Superfamily superfamily | d.44.1 — Fe,Mn superoxide dismutase (SOD), C-terminal domain |
| 家族 Family family | d.44.1.1 — Fe,Mn superoxide dismutase (SOD), C-terminal domain |
| 结构域编号 domain_id | d1gn2g1 |
| 类 Class class | a — All alpha proteins |
| 折叠类型 Fold fold | a.2 — Long alpha-hairpin |
| 超家族 Superfamily superfamily | a.2.11 — Fe,Mn superoxide dismutase (SOD), N-terminal domain |
| 家族 Family family | a.2.11.1 — Fe,Mn superoxide dismutase (SOD), N-terminal domain |
| 结构域编号 domain_id | d1gn2g2 |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.44 — Fe,Mn superoxide dismutase (SOD), C-terminal domain |
| 超家族 Superfamily superfamily | d.44.1 — Fe,Mn superoxide dismutase (SOD), C-terminal domain |
| 家族 Family family | d.44.1.1 — Fe,Mn superoxide dismutase (SOD), C-terminal domain |
| 结构域编号 domain_id | d1gn2h1 |
| 类 Class class | a — All alpha proteins |
| 折叠类型 Fold fold | a.2 — Long alpha-hairpin |
| 超家族 Superfamily superfamily | a.2.11 — Fe,Mn superoxide dismutase (SOD), N-terminal domain |
| 家族 Family family | a.2.11.1 — Fe,Mn superoxide dismutase (SOD), N-terminal domain |
| 结构域编号 domain_id | d1gn2h2 |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.44 — Fe,Mn superoxide dismutase (SOD), C-terminal domain |
| 超家族 Superfamily superfamily | d.44.1 — Fe,Mn superoxide dismutase (SOD), C-terminal domain |
| 家族 Family family | d.44.1.1 — Fe,Mn superoxide dismutase (SOD), C-terminal domain |
CATH v4.4 (16 domains)
| 结构域编号 domain_id | 1gn2A01 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 287 — Helix Hairpins |
| 同源超家族 H-superfamily homologous superfamily | 990 — Fe,Mn superoxide dismutase (SOD) domain |
| 结构域编号 domain_id | 1gn2A02 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 55 — 3-Layer(bab) Sandwich |
| 拓扑 Topology topology | 40 — minor pseudopilin epsh fold |
| 同源超家族 H-superfamily homologous superfamily | 20 — Iron/manganese superoxide dismutase, C-terminal domain |
| 结构域编号 domain_id | 1gn2B01 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 287 — Helix Hairpins |
| 同源超家族 H-superfamily homologous superfamily | 990 — Fe,Mn superoxide dismutase (SOD) domain |
| 结构域编号 domain_id | 1gn2B02 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 55 — 3-Layer(bab) Sandwich |
| 拓扑 Topology topology | 40 — minor pseudopilin epsh fold |
| 同源超家族 H-superfamily homologous superfamily | 20 — Iron/manganese superoxide dismutase, C-terminal domain |
| 结构域编号 domain_id | 1gn2C01 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 287 — Helix Hairpins |
| 同源超家族 H-superfamily homologous superfamily | 990 — Fe,Mn superoxide dismutase (SOD) domain |
| 结构域编号 domain_id | 1gn2C02 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 55 — 3-Layer(bab) Sandwich |
| 拓扑 Topology topology | 40 — minor pseudopilin epsh fold |
| 同源超家族 H-superfamily homologous superfamily | 20 — Iron/manganese superoxide dismutase, C-terminal domain |
| 结构域编号 domain_id | 1gn2D01 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 287 — Helix Hairpins |
| 同源超家族 H-superfamily homologous superfamily | 990 — Fe,Mn superoxide dismutase (SOD) domain |
| 结构域编号 domain_id | 1gn2D02 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 55 — 3-Layer(bab) Sandwich |
| 拓扑 Topology topology | 40 — minor pseudopilin epsh fold |
| 同源超家族 H-superfamily homologous superfamily | 20 — Iron/manganese superoxide dismutase, C-terminal domain |
| 结构域编号 domain_id | 1gn2E01 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 287 — Helix Hairpins |
| 同源超家族 H-superfamily homologous superfamily | 990 — Fe,Mn superoxide dismutase (SOD) domain |
| 结构域编号 domain_id | 1gn2E02 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 55 — 3-Layer(bab) Sandwich |
| 拓扑 Topology topology | 40 — minor pseudopilin epsh fold |
| 同源超家族 H-superfamily homologous superfamily | 20 — Iron/manganese superoxide dismutase, C-terminal domain |
| 结构域编号 domain_id | 1gn2F01 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 287 — Helix Hairpins |
| 同源超家族 H-superfamily homologous superfamily | 990 — Fe,Mn superoxide dismutase (SOD) domain |
| 结构域编号 domain_id | 1gn2F02 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 55 — 3-Layer(bab) Sandwich |
| 拓扑 Topology topology | 40 — minor pseudopilin epsh fold |
| 同源超家族 H-superfamily homologous superfamily | 20 — Iron/manganese superoxide dismutase, C-terminal domain |
| 结构域编号 domain_id | 1gn2G01 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 287 — Helix Hairpins |
| 同源超家族 H-superfamily homologous superfamily | 990 — Fe,Mn superoxide dismutase (SOD) domain |
| 结构域编号 domain_id | 1gn2G02 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 55 — 3-Layer(bab) Sandwich |
| 拓扑 Topology topology | 40 — minor pseudopilin epsh fold |
| 同源超家族 H-superfamily homologous superfamily | 20 — Iron/manganese superoxide dismutase, C-terminal domain |
| 结构域编号 domain_id | 1gn2H01 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 287 — Helix Hairpins |
| 同源超家族 H-superfamily homologous superfamily | 990 — Fe,Mn superoxide dismutase (SOD) domain |
| 结构域编号 domain_id | 1gn2H02 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 55 — 3-Layer(bab) Sandwich |
| 拓扑 Topology topology | 40 — minor pseudopilin epsh fold |
| 同源超家族 H-superfamily homologous superfamily | 20 — Iron/manganese superoxide dismutase, C-terminal domain |