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 | 1xt7 |
| 沉积日期 deposition_date | 2004-10-21 |
| 结构标题 title | Daptomycin NMR Structure |
| 关键词 keywords | DAPTOMYCIN, CUBICIN, ANTIBIOTIC, LIPOPEPTIDE, CALCIUM-DEPENDENT; ANTIBIOTIC |
| 实验方法 method | SOLUTION NMR |
| 回转半径 Rg (Guinier) rg_guinier | 8.19 Å |
| 回转半径 Rg (电子) rg_electron | 7.78 Å |
| 零角强度 I(0) i0 | 99525.40 |
| 分子量 molecular_weight | 1626.0 kDa |
| 排除体积 excluded_volume | 2010 ų |
| 包络体积 envelope_volume | 2351 ų |
| 水化壳体积 shell_volume | 3217 ų |
| 包络直径 envelope_diameter | 32.4 Å |
| 壳层 Rg shell_rg | 11.62 Å |
| 包络 Rg envelope_rg | 8.60 Å |
| 形状 Rg shape_rg | 7.72 Å |
| 总 Rg total_rg | 9.56 Å |
| 总原子数 total_atoms | 217 |
| 残基数 n_residues | 7 |
| 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 | 35.9 Å |
| Rg (实空间) rg_real | 8.30 Å |
| Rg 误差 (实空间) rg_real_error | 0.51 Å |
| I(0) (实空间) i0_real | 9.9530e+04 |
| I(0) 误差 (实空间) i0_real_error | 1.0940e+03 |
| Rg (倒空间) rg_reciprocal | 8.29 Å |
| I(0) (倒空间) i0_reciprocal | 99530.0000 |
| 解质量估计 total_estimate | 0.6886 |
| 解质量评级 solution_quality |
REASONABLE
a REASONABLE solution
|
| P(r) 峰数 n_peaks | 2 |
| 主峰位置 r_peak_primary | 9.1 Å |
| 偏度 Skewness skewness | 0.787 |
| 峰度 Kurtosis kurtosis | 1.013 |
| 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 | 12340.0000 |
| 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: 0.268;
Stabil: 1.000;
Sysdev: 1.000;
Positv: 1.000;
Valcen: 0.162;
Smooth: 0.981
|
晶胞参数 Unit Cell
| 晶胞边长 a length_a | 1.000 Å |
| 晶胞边长 b length_b | 1.000 Å |
| 晶胞边长 c length_c | 1.000 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 | 1 |
对称性 Symmetry
| 空间群 space_group | P 1 |
| 空间群编号 int_tables_number | 1 |
| 晶系 crystal_system | — |
Entity 1
polymer
| 描述 description | DAPTOMYCIN |
| 分子量 formula_weight | 1484.4 kDa |
| 来源方法 src_method | syn |
| 拷贝数 entity_count | 1 |
聚合体 Polymer
| 聚合体类型 type | polypeptide(L) |
| 链编号 strand_id | A |
| 原子数 atom_count | 217 |
WNDTGADADGSEW
Entity 2
non-polymer
| 描述 description | DECANOIC ACID |
| 分子量 formula_weight | 172.3 kDa |
| 来源方法 src_method | syn |
| 拷贝数 entity_count | 1 |
NMR Structure Determination and Calcium Binding Effects of Lipopeptide Antibiotic Daptomycin
Org.Biomol.Chem. (2004)
Files (7)
- pr_distribution /app/data/pr_computation/xt/1xt7/pr_distribution.json
- pr_output /app/data/pr_computation/xt/1xt7/1xt7.pr.out
- pr_plot /app/data/visualization/pr_computation/xt/1xt7/1xt7_pr_distribution.png
- saxs_curve_dat /app/data/saxs_computation/xt/1xt7/1xt7.dat
- saxs_fit /app/data/saxs_computation/xt/1xt7/1xt7.fit
- saxs_log /app/data/saxs_computation/xt/1xt7/1xt7.log
- saxs_plot /app/data/visualization/saxs_computation/xt/1xt7/1xt7_saxs_profile.png
Curves (3)
| fit |
/app/data/saxs_computation/xt/1xt7/1xt7.fit |
| pddf |
/app/data/pr_computation/xt/1xt7/1xt7.pr.out |
| profile |
/app/data/saxs_computation/xt/1xt7/1xt7.dat |