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 | 1hhu |
| 沉积日期 deposition_date | 2000-12-28 |
| 结构标题 title | Balhimycin in complex with D-Ala-D-Ala |
| 关键词 keywords | ANTIBIOTIC, GLYCOPEPTIDE, CELL WALL PEPTIDES; ANTIBIOTIC |
| 实验方法 method | X-RAY DIFFRACTION |
| 回转半径 Rg (Guinier) rg_guinier | 11.89 Å |
| 回转半径 Rg (电子) rg_electron | 10.67 Å |
| 零角强度 I(0) i0 | 1352120.00 |
| 分子量 molecular_weight | 7693.0 kDa |
| 排除体积 excluded_volume | 9456 ų |
| 包络体积 envelope_volume | 9683 ų |
| 水化壳体积 shell_volume | 7955 ų |
| 包络直径 envelope_diameter | 34.6 Å |
| 壳层 Rg shell_rg | 15.94 Å |
| 包络 Rg envelope_rg | 10.94 Å |
| 形状 Rg shape_rg | 10.58 Å |
| 总 Rg total_rg | 12.23 Å |
| 总原子数 total_atoms | 878 |
| 残基数 n_residues | 4 |
| 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 | 37.4 Å |
| Rg (实空间) rg_real | 11.81 Å |
| Rg 误差 (实空间) rg_real_error | 0.19 Å |
| I(0) (实空间) i0_real | 1.3520e+06 |
| I(0) 误差 (实空间) i0_real_error | 1.3060e+04 |
| Rg (倒空间) rg_reciprocal | 11.81 Å |
| I(0) (倒空间) i0_reciprocal | 1352000.0000 |
| 解质量估计 total_estimate | 0.8912 |
| 解质量评级 solution_quality |
GOOD
a GOOD solution
|
| P(r) 峰数 n_peaks | 2 |
| 主峰位置 r_peak_primary | 14.7 Å |
| 偏度 Skewness skewness | 0.159 |
| 峰度 Kurtosis kurtosis | -0.328 |
| 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 | 515300.0000 |
| 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: 0.874;
Stabil: 1.000;
Sysdev: 1.000;
Positv: 1.000;
Valcen: 0.993;
Smooth: 0.967
|
晶胞参数 Unit Cell
| 晶胞边长 a length_a | 22.705 Å |
| 晶胞边长 b length_b | 27.986 Å |
| 晶胞边长 c length_c | 44.490 Å |
| 晶胞夹角 α angle_alpha | 90.00 ° |
| 晶胞夹角 β angle_beta | 93.18 ° |
| 晶胞夹角 γ angle_gamma | 90.00 ° |
| 晶胞分子数 Z z_pdb | 8 |
对称性 Symmetry
| 空间群 space_group | P 1 21 1 |
| 空间群编号 int_tables_number | 4 |
| 晶系 crystal_system | — |
精修参数 Refinement
| 分辨率 resolution | 0.890 Å |
| 最低分辨率 resolution_low | 27.990 Å |
| R 因子 r_factor | 0.0835 |
| R_work r_work | — |
| R_free r_free | 0.1004 |
衍射实验 Diffraction
Entity 1
polymer
| 描述 description | BALHIMYCIN |
| 分子量 formula_weight | 1150.0 kDa |
| 来源方法 src_method | nat |
| 拷贝数 entity_count | 4 |
聚合体 Polymer
| 聚合体类型 type | polypeptide(L) |
| 链编号 strand_id | A,B,C,D |
| 原子数 atom_count | 1062 |
XXNGGYX
Entity 2
non-polymer
| 描述 description | beta-D-glucopyranose |
| 分子量 formula_weight | 180.2 kDa |
| 来源方法 src_method | man |
| 拷贝数 entity_count | 4 |
Entity 3
non-polymer
| 描述 description | (2R,4S,6S)-4-azanyl-4,6-dimethyl-oxane-2,5,5-triol |
| 分子量 formula_weight | 177.2 kDa |
| 来源方法 src_method | man |
| 拷贝数 entity_count | 4 |
Entity 4
non-polymer
| 描述 description | D-ALANINE |
| 分子量 formula_weight | 89.1 kDa |
| 来源方法 src_method | syn |
| 拷贝数 entity_count | 8 |
Entity 5
non-polymer
| 描述 description | CITRIC ACID |
| 分子量 formula_weight | 192.1 kDa |
| 来源方法 src_method | syn |
| 拷贝数 entity_count | 5 |
Entity 6
non-polymer
| 描述 description | (4S)-2-METHYL-2,4-PENTANEDIOL |
| 分子量 formula_weight | 118.2 kDa |
| 来源方法 src_method | syn |
| 拷贝数 entity_count | 2 |
Entity 7
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 | 125 |
Structures of Glycopeptide Antibiotics with Peptides that Model Bacterial Cell-Wall Precursors
J.Mol.Biol. (2002)
Files (7)
- pr_distribution /app/data/pr_computation/hh/1hhu/pr_distribution.json
- pr_output /app/data/pr_computation/hh/1hhu/1hhu.pr.out
- pr_plot /app/data/visualization/pr_computation/hh/1hhu/1hhu_pr_distribution.png
- saxs_curve_dat /app/data/saxs_computation/hh/1hhu/1hhu.dat
- saxs_fit /app/data/saxs_computation/hh/1hhu/1hhu.fit
- saxs_log /app/data/saxs_computation/hh/1hhu/1hhu.log
- saxs_plot /app/data/visualization/saxs_computation/hh/1hhu/1hhu_saxs_profile.png
Curves (3)
| fit |
/app/data/saxs_computation/hh/1hhu/1hhu.fit |
| pddf |
/app/data/pr_computation/hh/1hhu/1hhu.pr.out |
| profile |
/app/data/saxs_computation/hh/1hhu/1hhu.dat |