9dff

G1 domain of human aggrecan bound to hyaluronan

Method: X-RAY DIFFRACTION D_max: 127.1 Å Quality: GOOD

SAXS 散射曲线 SAXS Profile

P(r) 距离分布 P(r) Distribution

下载 Download SAXS (.dat) P(r) (.pr.out) CIF

▼

1. 结构基本信息 1. Structure Basics

条目编号 entry_id	9dff
沉积日期 deposition_date	2024-08-29
结构标题 title	G1 domain of human aggrecan bound to hyaluronan
关键词 keywords	Extracellular matrix, hyaluronan, chondroitin sulfate proteoglycan, SUGAR BINDING PROTEIN; SUGAR BINDING PROTEIN
实验方法 method	X-RAY DIFFRACTION

▼

2. SAXS 参数 (CRYSOL 理论计算) 2. SAXS Parameters (CRYSOL)

回转半径 Rg (Guinier) rg_guinier	36.43 Å
回转半径 Rg (电子) rg_electron	37.20 Å
零角强度 I(0) i0	88160600.00
分子量 molecular_weight	72980.0 kDa
排除体积 excluded_volume	90285 Å³
包络体积 envelope_volume	119880 Å³
水化壳体积 shell_volume	29898 Å³
包络直径 envelope_diameter	134.5 Å
壳层 Rg shell_rg	38.41 Å
包络 Rg envelope_rg	37.36 Å
形状 Rg shape_rg	37.21 Å
总 Rg total_rg	37.25 Å
总原子数 total_atoms	5124
残基数 n_residues	607
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/Å³
壳层衬度 contrast_shell	0.0300 e/Å³
CRYSOL 版本 crysol_version	4.1.3

▼

3. P(r) 距离分布 (GNOM 反演) 3. P(r) Analysis (GNOM)

最大尺寸 Dmax dmax	127.1 Å
Rg (实空间) rg_real	36.91 Å
Rg 误差 (实空间) rg_real_error	1.67 Å
I(0) (实空间) i0_real	8.8160e+07
I(0) 误差 (实空间) i0_real_error	1.6770e+06
Rg (倒空间) rg_reciprocal	36.62 Å
I(0) (倒空间) i0_reciprocal	88140000.0000
解质量估计 total_estimate	0.7709
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	26.6 Å
偏度 Skewness skewness	0.530
峰度 Kurtosis kurtosis	-0.423
角度范围 angular_range	— – 0.2150 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	8566000.0000
实空间数据点数 n_real_points	44
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.658; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.384; Smooth: 0.663

▶

4. 晶体学与实验 4. Crystallography & Experiment

▶

5. 实体与聚合体信息 (4)

Entity 1 polymer

描述 description	Aggrecan core protein
分子量 formula_weight	37160.5 kDa
来源方法 src_method	man
拷贝数 entity_count	2

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B
原子数 atom_count	5327

GPGSETSDHDNSLSVSIPQPSPLRVLLGTSLTIPCYFIDPMHPVTTAPSTAPLAPRIKWSRVSKEKEVVLLVATEGRVRVNSAYQDKVSLPNYPAIPSDATLEVQSLRSNDSGVYRCEVMHGIEDSEATLEVVVKGIVFHYRAISTRYTLDFDRAQRACLQNSAIIATPEQLQAAYEDGFHQCDAGWLADQTVRYPIHTPREGCYGDKDEFPGVRTYGIRDTNETYDVYCFAEEMEGEVFYATSPEKFTFQEAANECRRLGARLATTGQLYLAWQAGMDMCSAGWLADRSVRYPISKARPNCGGNLLGVRTVYVHANQTGYPDPSSRYDAICYTG

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	human
NCBI 分类编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Homo sapiens

Entity 2 branched

描述 description	;4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-beta-D-glucopyranuronic acid-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-beta-D-glucopyranuronic acid-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-beta-D-glucopyranuronic acid-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-beta-D-glucopyranuronic acid-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose ;
分子量 formula_weight	1896.6 kDa
来源方法 src_method	man
拷贝数 entity_count	2

Entity 3 non-polymer

描述 description	2-acetamido-2-deoxy-beta-D-glucopyranose
分子量 formula_weight	221.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	6

Entity 4 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	173

▶

7. 引用文献 (1)

▶

晶胞边长 a length_a	73.067 Å
晶胞边长 b length_b	64.943 Å
晶胞边长 c length_c	112.206 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	109.33 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	4

空间群 space_group	P 1 21 1
空间群编号 int_tables_number	4
晶系 crystal_system	monoclinic

分辨率 resolution	2.590 Å
最低分辨率 resolution_low	41.030 Å
R 因子 r_factor	0.1968
R_work r_work	0.1937
R_free r_free	0.2376

fit	/app/data/saxs_computation/df/9dff/9dff.fit
pddf	/app/data/pr_computation/df/9dff/9dff.pr.out
profile	/app/data/saxs_computation/df/9dff/9dff.dat

G1 domain of human aggrecan bound to hyaluronan

SAXS 散射曲线 SAXS Profile

P(r) 距离分布 P(r) Distribution

1. 结构基本信息 1. Structure Basics

2. SAXS 参数 (CRYSOL 理论计算) 2. SAXS Parameters (CRYSOL)

3. P(r) 距离分布 (GNOM 反演) 3. P(r) Analysis (GNOM)

4. 晶体学与实验 4. Crystallography & Experiment

晶胞参数 Unit Cell

对称性 Symmetry

精修参数 Refinement

衍射实验 Diffraction