1x1u
Water-mediate interaction at aprotein-protein interface
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 | 1x1u |
| 沉积日期 deposition_date | 2005-04-13 |
| 结构标题 title | Water-mediate interaction at aprotein-protein interface |
| 关键词 keywords | Rnase-inhibitor complex, Hydrolase/Hydrolase inhibitor, Hydrolase-Protein Binding COMPLEX; Hydrolase/Protein Binding |
| 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 | 30.05 Å |
| 回转半径 Rg (电子) rg_electron | 29.57 Å |
| 零角强度 I(0) i0 | 72485500.00 |
| 分子量 molecular_weight | 67508.0 kDa |
| 排除体积 excluded_volume | 84682 ų |
| 包络体积 envelope_volume | 106280 ų |
| 水化壳体积 shell_volume | 30877 ų |
| 包络直径 envelope_diameter | 102.8 Å |
| 壳层 Rg shell_rg | 35.43 Å |
| 包络 Rg envelope_rg | 29.64 Å |
| 形状 Rg shape_rg | 29.51 Å |
| 总 Rg total_rg | 30.32 Å |
| 总原子数 total_atoms | 4783 |
| 残基数 n_residues | 596 |
| 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 | 99.8 Å |
| Rg (实空间) rg_real | 30.04 Å |
| Rg 误差 (实空间) rg_real_error | 0.64 Å |
| I(0) (实空间) i0_real | 7.2490e+07 |
| I(0) 误差 (实空间) i0_real_error | 1.0630e+06 |
| Rg (倒空间) rg_reciprocal | 30.05 Å |
| I(0) (倒空间) i0_reciprocal | 72490000.0000 |
| 解质量估计 total_estimate | 0.8927 |
| 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 | 37.7 Å |
| 偏度 Skewness skewness | 0.263 |
| 峰度 Kurtosis kurtosis | -0.507 |
| 角度范围 angular_range | — – 0.2650 Å−1 |
| 当前正则化参数 α current_alpha | 0.0001 |
| 最高正则化参数 α highest_alpha | 20030000.0000 |
| 实空间数据点数 n_real_points | 54 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.902; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.963; Smooth: 0.933 |
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) 12 domains
SCOP 2.08 (6 domains)
| 结构域编号 domain_id | d1x1ua_ |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.1 — Microbial ribonucleases |
| 超家族 Superfamily superfamily | d.1.1 — Microbial ribonucleases |
| 家族 Family family | d.1.1.2 — Bacterial ribonucleases |
| 结构域编号 domain_id | d1x1ub_ |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.1 — Microbial ribonucleases |
| 超家族 Superfamily superfamily | d.1.1 — Microbial ribonucleases |
| 家族 Family family | d.1.1.2 — Bacterial ribonucleases |
| 结构域编号 domain_id | d1x1uc_ |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.1 — Microbial ribonucleases |
| 超家族 Superfamily superfamily | d.1.1 — Microbial ribonucleases |
| 家族 Family family | d.1.1.2 — Bacterial ribonucleases |
| 结构域编号 domain_id | d1x1ud_ |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.9 — Barstar-like |
| 超家族 Superfamily superfamily | c.9.1 — Barstar-related |
| 家族 Family family | c.9.1.1 — Barstar-related |
| 结构域编号 domain_id | d1x1ue_ |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.9 — Barstar-like |
| 超家族 Superfamily superfamily | c.9.1 — Barstar-related |
| 家族 Family family | c.9.1.1 — Barstar-related |
| 结构域编号 domain_id | d1x1uf_ |
| 类 Class class | c — Alpha and beta proteins (a/b) |
| 折叠类型 Fold fold | c.9 — Barstar-like |
| 超家族 Superfamily superfamily | c.9.1 — Barstar-related |
| 家族 Family family | c.9.1.1 — Barstar-related |
CATH v4.4 (6 domains)
| 结构域编号 domain_id | 1x1uA00 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 10 — Roll |
| 拓扑 Topology topology | 450 — Nuclear Transport Factor 2; Chain: A, |
| 同源超家族 H-superfamily homologous superfamily | 30 — Microbial ribonucleases |
| 结构域编号 domain_id | 1x1uB00 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 10 — Roll |
| 拓扑 Topology topology | 450 — Nuclear Transport Factor 2; Chain: A, |
| 同源超家族 H-superfamily homologous superfamily | 30 — Microbial ribonucleases |
| 结构域编号 domain_id | 1x1uC00 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 10 — Roll |
| 拓扑 Topology topology | 450 — Nuclear Transport Factor 2; Chain: A, |
| 同源超家族 H-superfamily homologous superfamily | 30 — Microbial ribonucleases |
| 结构域编号 domain_id | 1x1uD00 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 30 — 2-Layer Sandwich |
| 拓扑 Topology topology | 370 — Barnase; Chain D |
| 同源超家族 H-superfamily homologous superfamily | 10 — Barstar-like |
| 结构域编号 domain_id | 1x1uE00 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 30 — 2-Layer Sandwich |
| 拓扑 Topology topology | 370 — Barnase; Chain D |
| 同源超家族 H-superfamily homologous superfamily | 10 — Barstar-like |
| 结构域编号 domain_id | 1x1uF00 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 30 — 2-Layer Sandwich |
| 拓扑 Topology topology | 370 — Barnase; Chain D |
| 同源超家族 H-superfamily homologous superfamily | 10 — Barstar-like |