SAXS 散射曲线 SAXS Profile
P(r) 距离分布 P(r) Distribution
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| 条目编号 entry_id | 9iz6 |
| 沉积日期 deposition_date | 2024-07-31 |
| 结构标题 title | De Novo Designed Cell-Penetrating Peptide Self-Assembly Featuring Distinctive Tertiary Structure |
| 关键词 keywords | CPP, Protein design, Peptide self-assembly, Amphipathic peptides, Cell-penetration, DE NOVO PROTEIN; DE NOVO PROTEIN |
| 实验方法 method | X-RAY DIFFRACTION |
| 回转半径 Rg (Guinier) rg_guinier | 25.54 Å |
| 回转半径 Rg (电子) rg_electron | 24.74 Å |
| 零角强度 I(0) i0 | 19005500.00 |
| 分子量 molecular_weight | 42457.0 kDa |
| 排除体积 excluded_volume | 58154 ų |
| 包络体积 envelope_volume | 73541 ų |
| 水化壳体积 shell_volume | 25208 ų |
| 包络直径 envelope_diameter | 80.7 Å |
| 壳层 Rg shell_rg | 31.42 Å |
| 包络 Rg envelope_rg | 24.43 Å |
| 形状 Rg shape_rg | 24.73 Å |
| 总 Rg total_rg | 25.88 Å |
| 总原子数 total_atoms | 2918 |
| 残基数 n_residues | 376 |
| 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 |
| 最大尺寸 Dmax dmax | 79.1 Å |
| Rg (实空间) rg_real | 25.43 Å |
| Rg 误差 (实空间) rg_real_error | 0.60 Å |
| I(0) (实空间) i0_real | 1.9010e+07 |
| I(0) 误差 (实空间) i0_real_error | 2.6030e+05 |
| Rg (倒空间) rg_reciprocal | 25.47 Å |
| I(0) (倒空间) i0_reciprocal | 19010000.0000 |
| 解质量估计 total_estimate | 0.8190 |
| 解质量评级 solution_quality |
GOOD
a GOOD solution
|
| P(r) 峰数 n_peaks | 3 |
| 主峰位置 r_peak_primary | 35.7 Å |
| 偏度 Skewness skewness | 0.064 |
| 峰度 Kurtosis kurtosis | -0.669 |
| 角度范围 angular_range | — – 0.3100 Å−1 |
| 当前正则化参数 α current_alpha | 0.0000 |
| 最高正则化参数 α highest_alpha | 7539000.0000 |
| 实空间数据点数 n_real_points | 63 |
| GNOM 版本 gnom_version | 4.1.3 |
| 质量判据 quality_criteria |
AN1: 0.000;
Oscil: 0.885;
Stabil: 0.996;
Sysdev: 1.000;
Positv: 1.000;
Valcen: 0.999;
Smooth: 0.000
|
晶胞参数 Unit Cell
| 晶胞边长 a length_a | 34.740 Å |
| 晶胞边长 b length_b | 107.570 Å |
| 晶胞边长 c length_c | 116.080 Å |
| 晶胞夹角 α angle_alpha | 90.00 ° |
| 晶胞夹角 β angle_beta | 90.00 ° |
| 晶胞夹角 γ angle_gamma | 90.00 ° |
| 晶胞分子数 Z z_pdb | 96 |
对称性 Symmetry
| 空间群 space_group | P 21 21 21 |
| 空间群编号 int_tables_number | 19 |
| 晶系 crystal_system | — |
精修参数 Refinement
| 分辨率 resolution | 2.430 Å |
| 最低分辨率 resolution_low | 29.180 Å |
| R 因子 r_factor | 0.3128 |
| R_work r_work | 0.3104 |
| R_free r_free | 0.3340 |
衍射实验 Diffraction
Entity 1
polymer
| 描述 description | LEU-LYS-LYS-LEU-CYS-LYS-LEU-LEU-LYS-LYS-LEU-CYS-LYS-LEU-ALA-GLY |
| 分子量 formula_weight | 1806.5 kDa |
| 来源方法 src_method | syn |
| 拷贝数 entity_count | 24 |
聚合体 Polymer
| 聚合体类型 type | polypeptide(L) |
| 链编号 strand_id | A,C,B,D,E,F,G,H,I,J,K,L,M,N,O,P,Q,R,S,T,U,V,W,X |
| 原子数 atom_count | 2970 |
LKKLCKLLKKLCKLAG
Entity 2
non-polymer
| 描述 description | GLYCEROL |
| 分子量 formula_weight | 92.1 kDa |
| 来源方法 src_method | syn |
| 拷贝数 entity_count | 1 |
Entity 3
water
| 描述 description | water |
| 分子量 formula_weight | 18.0 kDa |
| 来源方法 src_method | nat |
| 拷贝数 entity_count | 52 |
De Novo Designed Cell-Penetrating Peptide Self-Assembly Featuring Distinctive Tertiary Structure.
Acs Omega (2024)
Files (7)
- pr_distribution /app/data/pr_computation/iz/9iz6/pr_distribution.json
- pr_output /app/data/pr_computation/iz/9iz6/9iz6.pr.out
- pr_plot /app/data/visualization/pr_computation/iz/9iz6/9iz6_pr_distribution.png
- saxs_curve_dat /app/data/saxs_computation/iz/9iz6/9iz6.dat
- saxs_fit /app/data/saxs_computation/iz/9iz6/9iz6.fit
- saxs_log /app/data/saxs_computation/iz/9iz6/9iz6.log
- saxs_plot /app/data/visualization/saxs_computation/iz/9iz6/9iz6_saxs_profile.png
Curves (3)
| fit |
/app/data/saxs_computation/iz/9iz6/9iz6.fit |
| pddf |
/app/data/pr_computation/iz/9iz6/9iz6.pr.out |
| profile |
/app/data/saxs_computation/iz/9iz6/9iz6.dat |