1smp
CRYSTAL STRUCTURE OF A COMPLEX BETWEEN SERRATIA MARCESCENS METALLO-PROTEASE AND AN INHIBITOR FROM ERWINIA CHRYSANTHEMI
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 | 1smp |
| 沉积日期 deposition_date | 1995-01-13 |
| 结构标题 title | CRYSTAL STRUCTURE OF A COMPLEX BETWEEN SERRATIA MARCESCENS METALLO-PROTEASE AND AN INHIBITOR FROM ERWINIA CHRYSANTHEMI |
| 关键词 keywords | COMPLEX (METALLOPROTEASE-INHIBITOR), COMPLEX (METALLOPROTEASE-INHIBITOR) complex; COMPLEX (METALLOPROTEASE/INHIBITOR) |
| 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 | 26.96 Å |
| 回转半径 Rg (电子) rg_electron | 26.54 Å |
| 零角强度 I(0) i0 | 65182700.00 |
| 分子量 molecular_weight | 61115.0 kDa |
| 排除体积 excluded_volume | 75312 ų |
| 包络体积 envelope_volume | 88546 ų |
| 水化壳体积 shell_volume | 28922 ų |
| 包络直径 envelope_diameter | 97.4 Å |
| 壳层 Rg shell_rg | 32.78 Å |
| 包络 Rg envelope_rg | 26.80 Å |
| 形状 Rg shape_rg | 26.54 Å |
| 总 Rg total_rg | 27.13 Å |
| 总原子数 total_atoms | 4314 |
| 残基数 n_residues | 568 |
| 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 | 94.8 Å |
| Rg (实空间) rg_real | 27.06 Å |
| Rg 误差 (实空间) rg_real_error | 0.94 Å |
| I(0) (实空间) i0_real | 6.5180e+07 |
| I(0) 误差 (实空间) i0_real_error | 1.0970e+06 |
| Rg (倒空间) rg_reciprocal | 27.03 Å |
| I(0) (倒空间) i0_reciprocal | 65180000.0000 |
| 解质量估计 total_estimate | 0.6662 |
| 解质量评级 solution_quality | REASONABLE a REASONABLE solution |
| P(r) 峰数 n_peaks | 2 |
| 主峰位置 r_peak_primary | 28.9 Å |
| 偏度 Skewness skewness | 0.482 |
| 峰度 Kurtosis kurtosis | -0.138 |
| 角度范围 angular_range | — – 0.2950 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 13440000.0000 |
| 实空间数据点数 n_real_points | 60 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.740; Stabil: 1.000; Sysdev: 0.199; Positv: 1.000; Valcen: 0.856; Smooth: 0.985 |
4. 晶体学与实验 4. Crystallography & Experiment
5. 实体与聚合体信息 (5)
6. 折叠分类 (SCOP + CATH) 6 domains
SCOP 2.08 (3 domains)
| 结构域编号 domain_id | d1smpa1 |
| 类 Class class | b — All beta proteins |
| 折叠类型 Fold fold | b.80 — Single-stranded right-handed beta-helix |
| 超家族 Superfamily superfamily | b.80.7 — beta-Roll |
| 家族 Family family | b.80.7.1 — Serralysin-like metalloprotease, C-terminal domain |
| 结构域编号 domain_id | d1smpa2 |
| 类 Class class | d — Alpha and beta proteins (a+b) |
| 折叠类型 Fold fold | d.92 — Zincin-like |
| 超家族 Superfamily superfamily | d.92.1 — Metalloproteases ('zincins'), catalytic domain |
| 家族 Family family | d.92.1.6 — Serralysin-like metalloprotease, catalytic (N-terminal) domain |
| 结构域编号 domain_id | d1smpi_ |
| 类 Class class | b — All beta proteins |
| 折叠类型 Fold fold | b.61 — Streptavidin-like |
| 超家族 Superfamily superfamily | b.61.2 — beta-Barrel protease inhibitors |
| 家族 Family family | b.61.2.1 — Metalloprotease inhibitor |
CATH v4.4 (3 domains)
| 结构域编号 domain_id | 1smpA01 |
| 类 Class class | 2 — Mainly Beta |
| 架构 Architecture architecture | 150 — 2 Solenoid |
| 拓扑 Topology topology | 10 — Alkaline Protease, subunit P, domain 1 |
| 同源超家族 H-superfamily homologous superfamily | 10 — Serralysin-like metalloprotease, C-terminal |
| 结构域编号 domain_id | 1smpA02 |
| 类 Class class | 3 — Alpha Beta |
| 架构 Architecture architecture | 40 — 3-Layer(aba) Sandwich |
| 拓扑 Topology topology | 390 — Collagenase (Catalytic Domain) |
| 同源超家族 H-superfamily homologous superfamily | 10 — Collagenase (Catalytic Domain) |
| 结构域编号 domain_id | 1smpI00 |
| 类 Class class | 2 — Mainly Beta |
| 架构 Architecture architecture | 40 — Beta Barrel |
| 拓扑 Topology topology | 128 — Lipocalin |
| 同源超家族 H-superfamily homologous superfamily | 10 — |