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 2k71 沉积日期 deposition_date 2008-07-29 结构标题 title ;Structure and dynamics of a DNA GNRA hairpin solved vy high-sensitivity NMR with two independent converging methods, simulated annealing (DYANA) and mesoscopic molecular modelling (BCE/AMBER)
; 关键词 keywords tetraloop hairpin, B-DNA-like, 2 non canonical torsions, unusual BIIz+ torsions, DNA; DNA 实验方法 method SOLUTION NMR
回转半径 Rg (Guinier) rg_guinier 7.54 Å 回转半径 Rg (电子) rg_electron 7.54 Å 零角强度 I(0) i0 109347000.00 分子量 molecular_weight 51444.0 kDa 排除体积 excluded_volume 49072 ų 包络体积 envelope_volume 3281 ų 水化壳体积 shell_volume 4105 ų 包络直径 envelope_diameter 26.2 Å 壳层 Rg shell_rg 12.10 Å 包络 Rg envelope_rg 8.09 Å 形状 Rg shape_rg 7.35 Å 总 Rg total_rg 7.91 Å 总原子数 total_atoms 5334 残基数 n_residues 168 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 23.6 Å Rg (实空间) rg_real 7.53 Å Rg 误差 (实空间) rg_real_error 0.30 Å I(0) (实空间) i0_real 1.0930e+08 I(0) 误差 (实空间) i0_real_error 1.1670e+06 Rg (倒空间) rg_reciprocal 7.53 Å I(0) (倒空间) i0_reciprocal 109300000.0000 解质量估计 total_estimate 0.9112 解质量评级 solution_quality
EXCELLENT
a EXCELLENT solution
P(r) 峰数 n_peaks 2 主峰位置 r_peak_primary 9.9 Å 偏度 Skewness skewness 0.192 峰度 Kurtosis kurtosis -0.397 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 4622.0000 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: 0.958;
Stabil: 1.000;
Sysdev: 1.000;
Positv: 1.000;
Valcen: 0.989;
Smooth: 0.977
Entity 1
polymer
描述 description 5'-D(*DGP*DCP*DGP*DAP*DAP*DAP*DGP*DC)-3' 分子量 formula_weight 2460.6 kDa 来源方法 src_method syn 拷贝数 entity_count 1
聚合体 Polymer
聚合体类型 type polydeoxyribonucleotide 链编号 strand_id A 原子数 atom_count 5334
GCGAAAGC
Nucleic acid folding determined by mesoscale modeling and NMR spectroscopy: solution structure of d(GCGAAAGC).
J.Phys.Chem.B (2009)
Files (7)
pr_distribution /app/data/pr_computation/k7/2k71/pr_distribution.jsonpr_output /app/data/pr_computation/k7/2k71/2k71.pr.outpr_plot /app/data/visualization/pr_computation/k7/2k71/2k71_pr_distribution.pngsaxs_curve_dat /app/data/saxs_computation/k7/2k71/2k71.datsaxs_fit /app/data/saxs_computation/k7/2k71/2k71.fitsaxs_log /app/data/saxs_computation/k7/2k71/2k71.logsaxs_plot /app/data/visualization/saxs_computation/k7/2k71/2k71_saxs_profile.png
Curves (3)
fit
/app/data/saxs_computation/k7/2k71/2k71.fit
pddf
/app/data/pr_computation/k7/2k71/2k71.pr.out
profile
/app/data/saxs_computation/k7/2k71/2k71.dat
