1r9u
Refined structure of peptaibol zervamicin IIB in methanol solution from trans-hydrogen bond J couplings
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 | 1r9u |
| 沉积日期 deposition_date | 2003-10-31 |
| 结构标题 title | Refined structure of peptaibol zervamicin IIB in methanol solution from trans-hydrogen bond J couplings |
| 关键词 keywords | ZREVAMICIN, BIFURCATED HYDROGEN BOND, PEPTAIBOL, ANTIBACTERIAL, ANTIFUNGAL, ANTIBIOTIC, BENT HELIX; ANTIBIOTIC |
| 实验方法 method | SOLUTION NMR |
2. SAXS 参数 (CRYSOL 理论计算) 2. SAXS Parameters (CRYSOL)
| 回转半径 Rg (Guinier) rg_guinier | 7.36 Å |
| 回转半径 Rg (电子) rg_electron | 8.66 Å |
| 零角强度 I(0) i0 | 16653500.00 |
| 分子量 molecular_weight | 44359.0 kDa |
| 排除体积 excluded_volume | 59846 ų |
| 包络体积 envelope_volume | 3657 ų |
| 水化壳体积 shell_volume | 3963 ų |
| 包络直径 envelope_diameter | 31.5 Å |
| 壳层 Rg shell_rg | 13.29 Å |
| 包络 Rg envelope_rg | 9.94 Å |
| 形状 Rg shape_rg | 8.68 Å |
| 总 Rg total_rg | 8.74 Å |
| 总原子数 total_atoms | 6480 |
| 残基数 n_residues | 192 |
| 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 | 29.6 Å |
| Rg (实空间) rg_real | 7.70 Å |
| Rg 误差 (实空间) rg_real_error | 0.55 Å |
| I(0) (实空间) i0_real | 1.6650e+07 |
| I(0) 误差 (实空间) i0_real_error | 1.8640e+05 |
| Rg (倒空间) rg_reciprocal | 7.69 Å |
| I(0) (倒空间) i0_reciprocal | 16650000.0000 |
| 解质量估计 total_estimate | 0.5865 |
| 解质量评级 solution_quality | REASONABLE a REASONABLE solution |
| P(r) 峰数 n_peaks | 4 |
| 主峰位置 r_peak_primary | 4.1 Å |
| 偏度 Skewness skewness | 0.679 |
| 峰度 Kurtosis kurtosis | -0.553 |
| 角度范围 angular_range | — – 0.5000 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 488.2000 |
| 实空间数据点数 n_real_points | 80 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria | AN1: 0.000; Oscil: 0.004; Stabil: 0.992; Sysdev: 1.000; Positv: 1.000; Valcen: 0.000; Smooth: 0.633 |
4. 晶体学与实验 4. Crystallography & Experiment
5. 实体与聚合体信息 (1)
6. 折叠分类 (SCOP + CATH) 1 domains
SCOP 2.08 (1 domains)
| 结构域编号 domain_id | d1r9ua_ |
| 类 Class class | j — Peptides |
| 折叠类型 Fold fold | j.1 — Membrane ion channel-forming peptide antibiotics containing D-aminoacids |
| 超家族 Superfamily superfamily | j.1.1 — Membrane ion channel-forming peptide antibiotics containing D-aminoacids |
| 家族 Family family | j.1.1.2 — Peptaibol |