2gq2
Mycobacterium tuberculosis ThyX-NADP complex
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 | 2gq2 |
| 沉积日期 deposition_date | 2006-04-19 |
| 结构标题 title | Mycobacterium tuberculosis ThyX-NADP complex |
| 关键词 keywords | M.TUBERCULOSIS, THYX, FDTS, TSCP, Flavin dependent Thymidylate synthase, inhibitor design, bivalent drugs, TRANSFERASE; TRANSFERASE |
| 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 | 28.94 Å |
| 回转半径 Rg (电子) rg_electron | 28.18 Å |
| 零角强度 I(0) i0 | 202792000.00 |
| 分子量 molecular_weight | 105590.0 kDa |
| 排除体积 excluded_volume | 128050 ų |
| 包络体积 envelope_volume | 156320 ų |
| 水化壳体积 shell_volume | 44095 ų |
| 包络直径 envelope_diameter | 96.0 Å |
| 壳层 Rg shell_rg | 37.11 Å |
| 包络 Rg envelope_rg | 28.46 Å |
| 形状 Rg shape_rg | 28.20 Å |
| 总 Rg total_rg | 28.86 Å |
| 总原子数 total_atoms | 7246 |
| 残基数 n_residues | 903 |
| 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 | 92.5 Å |
| Rg (实空间) rg_real | 28.86 Å |
| Rg 误差 (实空间) rg_real_error | 0.54 Å |
| I(0) (实空间) i0_real | 2.0280e+08 |
| I(0) 误差 (实空间) i0_real_error | 2.6070e+06 |
| Rg (倒空间) rg_reciprocal | 28.90 Å |
| I(0) (倒空间) i0_reciprocal | 202800000.0000 |
| 解质量估计 total_estimate | 0.8826 |
| 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 | 35.3 Å |
| 偏度 Skewness skewness | 0.329 |
| 峰度 Kurtosis kurtosis | -0.237 |
| 角度范围 angular_range | — – 0.2750 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 61350000.0000 |
| 实空间数据点数 n_real_points | 56 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.862; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.883 |
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) 12 domains
CATH v4.4 (12 domains)
| 结构域编号 domain_id | 2gq2A01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 30 — 2-Layer Sandwich |
| 拓扑 Topology topology | 70 — Alpha-Beta Plaits |
| 同源超家族 H-superfamily homologous superfamily | 3180 — |
| 结构域编号 domain_id | 2gq2A02 |
| 类 Class class | 6 — Special |
| 架构 Architecture architecture | 10 — Helix non-globular |
| 拓扑 Topology topology | 140 — Helix Hairpins |
| 同源超家族 H-superfamily homologous superfamily | 450 — |
| 结构域编号 domain_id | 2gq2A03 |
| 类 Class class | 6 — Special |
| 架构 Architecture architecture | 10 — Helix non-globular |
| 拓扑 Topology topology | 140 — Helix Hairpins |
| 同源超家族 H-superfamily homologous superfamily | 440 — |
| 结构域编号 domain_id | 2gq2B01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 30 — 2-Layer Sandwich |
| 拓扑 Topology topology | 70 — Alpha-Beta Plaits |
| 同源超家族 H-superfamily homologous superfamily | 3180 — |
| 结构域编号 domain_id | 2gq2B02 |
| 类 Class class | 6 — Special |
| 架构 Architecture architecture | 10 — Helix non-globular |
| 拓扑 Topology topology | 140 — Helix Hairpins |
| 同源超家族 H-superfamily homologous superfamily | 450 — |
| 结构域编号 domain_id | 2gq2B03 |
| 类 Class class | 6 — Special |
| 架构 Architecture architecture | 10 — Helix non-globular |
| 拓扑 Topology topology | 140 — Helix Hairpins |
| 同源超家族 H-superfamily homologous superfamily | 440 — |
| 结构域编号 domain_id | 2gq2C01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 30 — 2-Layer Sandwich |
| 拓扑 Topology topology | 70 — Alpha-Beta Plaits |
| 同源超家族 H-superfamily homologous superfamily | 3180 — |
| 结构域编号 domain_id | 2gq2C02 |
| 类 Class class | 6 — Special |
| 架构 Architecture architecture | 10 — Helix non-globular |
| 拓扑 Topology topology | 140 — Helix Hairpins |
| 同源超家族 H-superfamily homologous superfamily | 450 — |
| 结构域编号 domain_id | 2gq2C03 |
| 类 Class class | 6 — Special |
| 架构 Architecture architecture | 10 — Helix non-globular |
| 拓扑 Topology topology | 140 — Helix Hairpins |
| 同源超家族 H-superfamily homologous superfamily | 440 — |
| 结构域编号 domain_id | 2gq2D01 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 30 — 2-Layer Sandwich |
| 拓扑 Topology topology | 70 — Alpha-Beta Plaits |
| 同源超家族 H-superfamily homologous superfamily | 3180 — |
| 结构域编号 domain_id | 2gq2D02 |
| 类 Class class | 6 — Special |
| 架构 Architecture architecture | 10 — Helix non-globular |
| 拓扑 Topology topology | 140 — Helix Hairpins |
| 同源超家族 H-superfamily homologous superfamily | 450 — |
| 结构域编号 domain_id | 2gq2D03 |
| 类 Class class | 6 — Special |
| 架构 Architecture architecture | 10 — Helix non-globular |
| 拓扑 Topology topology | 140 — Helix Hairpins |
| 同源超家族 H-superfamily homologous superfamily | 440 — |