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 9eec 沉积日期 deposition_date 2024-11-18 结构标题 title ;X-ray crystallographic structure of a beta-hairpin peptide mimic derived from Abeta 16-36 ORN-LYS-LEU-VAL-H7V-PHE-ALA-GLU-ORN-ALA-ILE-ILE-GLY-LEU-MET-VAL
; 关键词 keywords ;Alzheimer's disease, oligomer, hairpin, hexamer, trimer, DE NOVO PROTEIN
;; DE NOVO PROTEIN 实验方法 method X-RAY DIFFRACTION
回转半径 Rg (Guinier) rg_guinier 12.64 Å 回转半径 Rg (电子) rg_electron 10.91 Å 零角强度 I(0) i0 452459.00 分子量 molecular_weight 5353.0 kDa 排除体积 excluded_volume 7338 ų 包络体积 envelope_volume 7844 ų 水化壳体积 shell_volume 6693 ų 包络直径 envelope_diameter 35.0 Å 壳层 Rg shell_rg 15.50 Å 包络 Rg envelope_rg 11.10 Å 形状 Rg shape_rg 10.87 Å 总 Rg total_rg 12.74 Å 总原子数 total_atoms 822 残基数 n_residues 39 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 37.6 Å Rg (实空间) rg_real 12.59 Å Rg 误差 (实空间) rg_real_error 0.32 Å I(0) (实空间) i0_real 4.5250e+05 I(0) 误差 (实空间) i0_real_error 5.3570e+03 Rg (倒空间) rg_reciprocal 12.60 Å I(0) (倒空间) i0_reciprocal 452500.0000 解质量估计 total_estimate 0.9190 解质量评级 solution_quality
EXCELLENT
a EXCELLENT solution
P(r) 峰数 n_peaks 1 主峰位置 r_peak_primary 36.7 Å 偏度 Skewness skewness 0.021 峰度 Kurtosis kurtosis -0.658 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 41630.0000 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: 0.988;
Stabil: 1.000;
Sysdev: 1.000;
Positv: 1.000;
Valcen: 0.998;
Smooth: 0.981
晶胞参数 Unit Cell
晶胞边长 a length_a 67.511 Å 晶胞边长 b length_b 67.511 Å 晶胞边长 c length_c 67.511 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 72
对称性 Symmetry
空间群 space_group P 4 3 2 空间群编号 int_tables_number 207 晶系 crystal_system —
精修参数 Refinement
分辨率 resolution 1.580 Å 最低分辨率 resolution_low 38.980 Å R 因子 r_factor 0.2125 R_work r_work 0.2110 R_free r_free 0.2250
衍射实验 Diffraction
Entity 1
polymer
描述 description ORN-LYS-LEU-VAL-H7V-PHE-ALA-GLU-ORN-ALA-ILE-ILE-GLY-LEU-MET-VAL 分子量 formula_weight 1800.3 kDa 来源方法 src_method syn 拷贝数 entity_count 3
聚合体 Polymer
聚合体类型 type polypeptide(L) 链编号 strand_id A,B,C 原子数 atom_count 837
AKLVAFAEAAIIGLMV
Entity 2
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 15
A beta-hairpin peptide derived from A beta forms different oligomers in the crystal state and in aqueous solution.
Org.Biomol.Chem. (2025)
Files (7)
pr_distribution /app/data/pr_computation/ee/9eec/pr_distribution.jsonpr_output /app/data/pr_computation/ee/9eec/9eec.pr.outpr_plot /app/data/visualization/pr_computation/ee/9eec/9eec_pr_distribution.pngsaxs_curve_dat /app/data/saxs_computation/ee/9eec/9eec.datsaxs_fit /app/data/saxs_computation/ee/9eec/9eec.fitsaxs_log /app/data/saxs_computation/ee/9eec/9eec.logsaxs_plot /app/data/visualization/saxs_computation/ee/9eec/9eec_saxs_profile.png
Curves (3)
fit
/app/data/saxs_computation/ee/9eec/9eec.fit
pddf
/app/data/pr_computation/ee/9eec/9eec.pr.out
profile
/app/data/saxs_computation/ee/9eec/9eec.dat
