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 | 2kqo |
| 沉积日期 deposition_date | 2009-11-12 |
| 结构标题 title | A 3D-structural model of unsulphated chondroitin from high-field NMR: 4-sulphation has little effect on backbone conformation |
| 关键词 keywords | ;UNSULPHATED CHONDROITIN, CONFORMATION, N-ACETYL-D-GALACTOSAMINE, D-GLUCURONIC ACID, EXPLICIT SOLVENT MOLECULAR DYNAMICS SIMULATION, EXTRACELLULAR MATRIX, GLYCOSAMINOGLYCAN, CARBOHYDRATE
;; CARBOHYDRATE |
| 实验方法 method | SOLUTION NMR |
| 回转半径 Rg (Guinier) rg_guinier | 8.76 Å |
| 回转半径 Rg (电子) rg_electron | 9.14 Å |
| 零角强度 I(0) i0 | 16293600.00 |
| 分子量 molecular_weight | 29025.0 kDa |
| 排除体积 excluded_volume | 34242 ų |
| 包络体积 envelope_volume | 1935 ų |
| 水化壳体积 shell_volume | 2476 ų |
| 包络直径 envelope_diameter | 31.9 Å |
| 壳层 Rg shell_rg | 11.98 Å |
| 包络 Rg envelope_rg | 9.78 Å |
| 形状 Rg shape_rg | 9.10 Å |
| 总 Rg total_rg | 9.34 Å |
| 总原子数 total_atoms | 3525 |
| 残基数 n_residues | — |
| 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 | 29.6 Å |
| Rg (实空间) rg_real | 9.05 Å |
| Rg 误差 (实空间) rg_real_error | 0.32 Å |
| I(0) (实空间) i0_real | 1.6290e+07 |
| I(0) 误差 (实空间) i0_real_error | 1.5870e+05 |
| Rg (倒空间) rg_reciprocal | 9.04 Å |
| I(0) (倒空间) i0_reciprocal | 16290000.0000 |
| 解质量估计 total_estimate | 0.5478 |
| 解质量评级 solution_quality |
REASONABLE
a REASONABLE solution
|
| P(r) 峰数 n_peaks | 3 |
| 主峰位置 r_peak_primary | 3.4 Å |
| 偏度 Skewness skewness | 0.555 |
| 峰度 Kurtosis kurtosis | -0.638 |
| 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 | 800.9000 |
| 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: 0.036;
Stabil: 0.998;
Sysdev: 1.000;
Positv: 1.000;
Valcen: 0.017;
Smooth: 0.000
|
Entity 1
branched
| 描述 description | ;beta-D-glucopyranuronic acid-(1-3)-2-acetamido-2-deoxy-beta-D-galactopyranose-(1-4)-beta-D-glucopyranuronic acid-(1-3)-2-acetamido-2-deoxy-beta-D-galactopyranose-(1-4)-beta-D-glucopyranuronic acid-(1-3)-2-acetamido-2-deoxy-beta-D-galactopyranose
; |
| 分子量 formula_weight | 1156.0 kDa |
| 来源方法 src_method | man |
| 拷贝数 entity_count | 1 |
A 3D-structural model of unsulfated chondroitin from high-field NMR: 4-sulfation has little effect on backbone conformation.
Carbohydr.Res. (2010)
Files (7)
- pr_distribution /app/data/pr_computation/kq/2kqo/pr_distribution.json
- pr_output /app/data/pr_computation/kq/2kqo/2kqo.pr.out
- pr_plot /app/data/visualization/pr_computation/kq/2kqo/2kqo_pr_distribution.png
- saxs_curve_dat /app/data/saxs_computation/kq/2kqo/2kqo.dat
- saxs_fit /app/data/saxs_computation/kq/2kqo/2kqo.fit
- saxs_log /app/data/saxs_computation/kq/2kqo/2kqo.log
- saxs_plot /app/data/visualization/saxs_computation/kq/2kqo/2kqo_saxs_profile.png
Curves (3)
| fit |
/app/data/saxs_computation/kq/2kqo/2kqo.fit |
| pddf |
/app/data/pr_computation/kq/2kqo/2kqo.pr.out |
| profile |
/app/data/saxs_computation/kq/2kqo/2kqo.dat |