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 8qas 沉积日期 deposition_date 2023-08-23 结构标题 title ;Conformations of macrocyclic peptides sampled by exact NOEs: models for cell-permeability. NMR structure of Omphalotin A in methanol / water indoleOut conformation.
; 关键词 keywords cyclic peptide, exact NOEs, cell-permeability, UNKNOWN FUNCTION; UNKNOWN FUNCTION 实验方法 method SOLUTION NMR
回转半径 Rg (Guinier) rg_guinier 4.36 Å 回转半径 Rg (电子) rg_electron 6.33 Å 零角强度 I(0) i0 2937800.00 分子量 molecular_weight 25248.0 kDa 排除体积 excluded_volume 36589 ų 包络体积 envelope_volume 3655 ų 水化壳体积 shell_volume 4519 ų 包络直径 envelope_diameter 23.2 Å 壳层 Rg shell_rg 12.22 Å 包络 Rg envelope_rg 7.86 Å 形状 Rg shape_rg 6.29 Å 总 Rg total_rg 7.28 Å 总原子数 total_atoms 3971 残基数 n_residues 57 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 12.3 Å Rg (实空间) rg_real 4.62 Å Rg 误差 (实空间) rg_real_error 0.01 Å I(0) (实空间) i0_real 2.9740e+06 I(0) 误差 (实空间) i0_real_error 1.4280e+04 Rg (倒空间) rg_reciprocal 4.20 Å I(0) (倒空间) i0_reciprocal 2938000.0000 解质量估计 total_estimate 0.6684 解质量评级 solution_quality
REASONABLE
a REASONABLE solution
P(r) 峰数 n_peaks 1 主峰位置 r_peak_primary 5.8 Å 偏度 Skewness skewness 0.051 峰度 Kurtosis kurtosis -0.816 角度范围 angular_range — – 0.5000 Å−1 当前正则化参数 α current_alpha 4.4330 最高正则化参数 α highest_alpha 130.5000 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: 0.976;
Stabil: 0.954;
Sysdev: 0.000;
Positv: 1.000;
Valcen: 0.899;
Smooth: 0.000
Entity 1
polymer
描述 description TRP-MVA-ILE-MVA-MVA-SAR-MVA-IML-SAR-VAL-IML-SAR 分子量 formula_weight 1336.7 kDa 来源方法 src_method man 拷贝数 entity_count 1
聚合体 Polymer
聚合体类型 type polypeptide(L) 链编号 strand_id Z 原子数 atom_count 3971
WVIVVGVIGVIG
来源 Source
来源生物 organism Omphalotus olearius NCBI 分类编号 ncbi_taxonomy_id 72120 宿主生物 host_organism Komagataella pastoris
Conformations of Macrocyclic Peptides Sampled by Nuclear Magnetic Resonance: Models for Cell-Permeability.
J.Am.Chem.Soc. (2023)
Files (7)
pr_distribution /app/data/pr_computation/qa/8qas/pr_distribution.jsonpr_output /app/data/pr_computation/qa/8qas/8qas.pr.outpr_plot /app/data/visualization/pr_computation/qa/8qas/8qas_pr_distribution.pngsaxs_curve_dat /app/data/saxs_computation/qa/8qas/8qas.datsaxs_fit /app/data/saxs_computation/qa/8qas/8qas.fitsaxs_log /app/data/saxs_computation/qa/8qas/8qas.logsaxs_plot /app/data/visualization/saxs_computation/qa/8qas/8qas_saxs_profile.png
Curves (3)
fit
/app/data/saxs_computation/qa/8qas/8qas.fit
pddf
/app/data/pr_computation/qa/8qas/8qas.pr.out
profile
/app/data/saxs_computation/qa/8qas/8qas.dat
