2htm
Crystal structure of TTHA0676 from Thermus thermophilus HB8
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 | 2htm |
| 沉积日期 deposition_date | 2006-07-26 |
| 结构标题 title | Crystal structure of TTHA0676 from Thermus thermophilus HB8 |
| 关键词 keywords | ;thiamin biosynthesis, ThiG, Thermus thermophilus HB8, Structural Genomics, NPPSFA, National Project on Protein Structural and Functional Analyses, RIKEN Structural Genomics/Proteomics Initiative, RSGI, BIOSYNTHETIC PROTEIN ;; BIOSYNTHETIC 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 | 37.16 Å |
| 回转半径 Rg (电子) rg_electron | 36.52 Å |
| 零角强度 I(0) i0 | 237597000.00 |
| 分子量 molecular_weight | 129110.0 kDa |
| 排除体积 excluded_volume | 163760 ų |
| 包络体积 envelope_volume | 208780 ų |
| 水化壳体积 shell_volume | 48332 ų |
| 包络直径 envelope_diameter | 124.8 Å |
| 壳层 Rg shell_rg | 41.66 Å |
| 包络 Rg envelope_rg | 36.81 Å |
| 形状 Rg shape_rg | 36.46 Å |
| 总 Rg total_rg | 37.08 Å |
| 总原子数 total_atoms | 9033 |
| 残基数 n_residues | 1186 |
| 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 | 118.8 Å |
| Rg (实空间) rg_real | 37.13 Å |
| Rg 误差 (实空间) rg_real_error | 0.88 Å |
| I(0) (实空间) i0_real | 2.3760e+08 |
| I(0) 误差 (实空间) i0_real_error | 4.3860e+06 |
| Rg (倒空间) rg_reciprocal | 37.15 Å |
| I(0) (倒空间) i0_reciprocal | 237600000.0000 |
| 解质量估计 total_estimate | 0.8955 |
| 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 | 47.0 Å |
| 偏度 Skewness skewness | 0.273 |
| 峰度 Kurtosis kurtosis | -0.452 |
| 角度范围 angular_range | — – 0.2150 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 46010000.0000 |
| 实空间数据点数 n_real_points | 44 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.945; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.988; Smooth: 0.815 |
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) 16 domains
SCOP 2.08 (8 domains)
| 结构域编号 domain_id | d2htma_ |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.1 — TIM beta/alpha-barrel |
| 超家族 Superfamily superfamily | c.1.31 — ThiG-like |
| 家族 Family family | c.1.31.0 — automated matches |
| 结构域编号 domain_id | d2htmb_ |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.1 — TIM beta/alpha-barrel |
| 超家族 Superfamily superfamily | c.1.31 — ThiG-like |
| 家族 Family family | c.1.31.0 — automated matches |
| 结构域编号 domain_id | d2htmc_ |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.1 — TIM beta/alpha-barrel |
| 超家族 Superfamily superfamily | c.1.31 — ThiG-like |
| 家族 Family family | c.1.31.0 — automated matches |
| 结构域编号 domain_id | d2htmd_ |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.1 — TIM beta/alpha-barrel |
| 超家族 Superfamily superfamily | c.1.31 — ThiG-like |
| 家族 Family family | c.1.31.0 — automated matches |
| 结构域编号 domain_id | d2htme_ |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.15 — beta-Grasp (ubiquitin-like) |
| 超家族 Superfamily superfamily | d.15.3 — MoaD/ThiS |
| 家族 Family family | d.15.3.2 — ThiS |
| 结构域编号 domain_id | d2htmf_ |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.15 — beta-Grasp (ubiquitin-like) |
| 超家族 Superfamily superfamily | d.15.3 — MoaD/ThiS |
| 家族 Family family | d.15.3.2 — ThiS |
| 结构域编号 domain_id | d2htmg_ |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.15 — beta-Grasp (ubiquitin-like) |
| 超家族 Superfamily superfamily | d.15.3 — MoaD/ThiS |
| 家族 Family family | d.15.3.2 — ThiS |
| 结构域编号 domain_id | d2htmh_ |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.15 — beta-Grasp (ubiquitin-like) |
| 超家族 Superfamily superfamily | d.15.3 — MoaD/ThiS |
| 家族 Family family | d.15.3.2 — ThiS |
CATH v4.4 (8 domains)
| 结构域编号 domain_id | 2htmA00 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 20 — Alpha-Beta Barrel |
| 拓扑 Topology topology | 20 — TIM Barrel |
| 同源超家族 H-superfamily homologous superfamily | 70 — Aldolase class I |
| 结构域编号 domain_id | 2htmB00 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 20 — Alpha-Beta Barrel |
| 拓扑 Topology topology | 20 — TIM Barrel |
| 同源超家族 H-superfamily homologous superfamily | 70 — Aldolase class I |
| 结构域编号 domain_id | 2htmC00 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 20 — Alpha-Beta Barrel |
| 拓扑 Topology topology | 20 — TIM Barrel |
| 同源超家族 H-superfamily homologous superfamily | 70 — Aldolase class I |
| 结构域编号 domain_id | 2htmD00 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 20 — Alpha-Beta Barrel |
| 拓扑 Topology topology | 20 — TIM Barrel |
| 同源超家族 H-superfamily homologous superfamily | 70 — Aldolase class I |
| 结构域编号 domain_id | 2htmE00 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 10 — Roll |
| 拓扑 Topology topology | 20 — Ubiquitin-like (UB roll) |
| 同源超家族 H-superfamily homologous superfamily | 30 — Beta-grasp domain |
| 结构域编号 domain_id | 2htmF00 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 10 — Roll |
| 拓扑 Topology topology | 20 — Ubiquitin-like (UB roll) |
| 同源超家族 H-superfamily homologous superfamily | 30 — Beta-grasp domain |
| 结构域编号 domain_id | 2htmG00 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 10 — Roll |
| 拓扑 Topology topology | 20 — Ubiquitin-like (UB roll) |
| 同源超家族 H-superfamily homologous superfamily | 30 — Beta-grasp domain |
| 结构域编号 domain_id | 2htmH00 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 10 — Roll |
| 拓扑 Topology topology | 20 — Ubiquitin-like (UB roll) |
| 同源超家族 H-superfamily homologous superfamily | 30 — Beta-grasp domain |