1jrz
Crystal structure of Arg402Tyr mutant flavocytochrome c3 from Shewanella frigidimarina
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 | 1jrz |
| 沉积日期 deposition_date | 2001-08-15 |
| 结构标题 title | Crystal structure of Arg402Tyr mutant flavocytochrome c3 from Shewanella frigidimarina |
| 关键词 keywords | fumarate reductase, mutant, flavocytochrome, OXIDOREDUCTASE; 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 | 33.81 Å |
| 回转半径 Rg (电子) rg_electron | 33.20 Å |
| 零角强度 I(0) i0 | 264849000.00 |
| 分子量 molecular_weight | 127100.0 kDa |
| 排除体积 excluded_volume | 157270 ų |
| 包络体积 envelope_volume | 194800 ų |
| 水化壳体积 shell_volume | 47982 ų |
| 包络直径 envelope_diameter | 111.5 Å |
| 壳层 Rg shell_rg | 40.79 Å |
| 包络 Rg envelope_rg | 32.85 Å |
| 形状 Rg shape_rg | 33.20 Å |
| 总 Rg total_rg | 33.72 Å |
| 总原子数 total_atoms | 8904 |
| 残基数 n_residues | 1136 |
| 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 | 105.3 Å |
| Rg (实空间) rg_real | 33.71 Å |
| Rg 误差 (实空间) rg_real_error | 0.93 Å |
| I(0) (实空间) i0_real | 2.6480e+08 |
| I(0) 误差 (实空间) i0_real_error | 4.4570e+06 |
| Rg (倒空间) rg_reciprocal | 33.77 Å |
| I(0) (倒空间) i0_reciprocal | 264900000.0000 |
| 解质量估计 total_estimate | 0.8935 |
| 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 | 44.8 Å |
| 偏度 Skewness skewness | 0.188 |
| 峰度 Kurtosis kurtosis | -0.543 |
| 角度范围 angular_range | — – 0.2350 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 65360000.0000 |
| 实空间数据点数 n_real_points | 48 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.924; Stabil: 0.985; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.883 |
4. 晶体学与实验 4. Crystallography & Experiment
5. 实体与聚合体信息 (6)
6. 折叠分类 (SCOP + CATH) 12 domains
SCOP 2.08 (6 domains)
| 结构域编号 domain_id | d1jrza1 |
| 类 Class class | a — All alpha proteins |
| 折叠类型 Fold fold | a.138 — Multiheme cytochromes |
| 超家族 Superfamily superfamily | a.138.1 — Multiheme cytochromes |
| 家族 Family family | a.138.1.3 — Di-heme elbow motif |
| 结构域编号 domain_id | d1jrza2 |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.3 — FAD/NAD(P)-binding domain |
| 超家族 Superfamily superfamily | c.3.1 — FAD/NAD(P)-binding domain |
| 家族 Family family | c.3.1.4 — Succinate dehydrogenase/fumarate reductase flavoprotein N-terminal domain |
| 结构域编号 domain_id | d1jrza3 |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.168 — Succinate dehydrogenase/fumarate reductase flavoprotein, catalytic domain |
| 超家族 Superfamily superfamily | d.168.1 — Succinate dehydrogenase/fumarate reductase flavoprotein, catalytic domain |
| 家族 Family family | d.168.1.1 — Succinate dehydrogenase/fumarate reductase flavoprotein, catalytic domain |
| 结构域编号 domain_id | d1jrzb1 |
| 类 Class class | a — All alpha proteins |
| 折叠类型 Fold fold | a.138 — Multiheme cytochromes |
| 超家族 Superfamily superfamily | a.138.1 — Multiheme cytochromes |
| 家族 Family family | a.138.1.3 — Di-heme elbow motif |
| 结构域编号 domain_id | d1jrzb2 |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.3 — FAD/NAD(P)-binding domain |
| 超家族 Superfamily superfamily | c.3.1 — FAD/NAD(P)-binding domain |
| 家族 Family family | c.3.1.4 — Succinate dehydrogenase/fumarate reductase flavoprotein N-terminal domain |
| 结构域编号 domain_id | d1jrzb3 |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.168 — Succinate dehydrogenase/fumarate reductase flavoprotein, catalytic domain |
| 超家族 Superfamily superfamily | d.168.1 — Succinate dehydrogenase/fumarate reductase flavoprotein, catalytic domain |
| 家族 Family family | d.168.1.1 — Succinate dehydrogenase/fumarate reductase flavoprotein, catalytic domain |
CATH v4.4 (6 domains)
| 结构域编号 domain_id | 1jrzA01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 90 — Alpha-Beta Complex |
| 拓扑 Topology topology | 700 — Flavocytochrome C3; Chain A, domain 1 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Succinate dehydrogenase/fumarate reductase flavoprotein, catalytic domain |
| 结构域编号 domain_id | 1jrzA02 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 1130 — Flavocytochrome C3; Chain A, domain 2 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Flavocytochrome C3; Chain A |
| 结构域编号 domain_id | 1jrzA03 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 50 — 3-Layer(bba) Sandwich |
| 拓扑 Topology topology | 50 — FAD/NAD(P)-binding domain |
| 同源超家族 H-superfamily homologous superfamily | 60 — FAD/NAD(P)-binding domain |
| 结构域编号 domain_id | 1jrzB01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 90 — Alpha-Beta Complex |
| 拓扑 Topology topology | 700 — Flavocytochrome C3; Chain A, domain 1 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Succinate dehydrogenase/fumarate reductase flavoprotein, catalytic domain |
| 结构域编号 domain_id | 1jrzB02 |
| 类 Class class | 1 — Mainly Alpha |
| 架构 Architecture architecture | 10 — Orthogonal Bundle |
| 拓扑 Topology topology | 1130 — Flavocytochrome C3; Chain A, domain 2 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Flavocytochrome C3; Chain A |
| 结构域编号 domain_id | 1jrzB03 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 50 — 3-Layer(bba) Sandwich |
| 拓扑 Topology topology | 50 — FAD/NAD(P)-binding domain |
| 同源超家族 H-superfamily homologous superfamily | 60 — FAD/NAD(P)-binding domain |