1kx4

X-Ray Structure of the Nucleosome Core Particle, NCP146b, at 2.6 A Resolution

Method: X-RAY DIFFRACTION D_max: 116.8 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

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1kx4
沉积日期 deposition_date	2002-01-31
结构标题 title	X-Ray Structure of the Nucleosome Core Particle, NCP146b, at 2.6 A Resolution
关键词 keywords	;NUCLEOSOME, CHROMATIN, HISTONE, PROTEIN-DNA INTERACTION, NUCLEOPROTEIN, SUPERCOILED DNA, NUCLEOSOME CORE, PROTEIN-DNA COMPLEX, STRUCTURAL PROTEIN-DNA COMPLEX ;; STRUCTURAL PROTEIN/DNA
实验方法 method	X-RAY DIFFRACTION

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

回转半径 Rg (Guinier) rg_guinier	39.87 Å
回转半径 Rg (电子) rg_electron	37.14 Å
零角强度 I(0) i0	830858000.00
分子量 molecular_weight	176280.0 kDa
排除体积 excluded_volume	195650 Å³
包络体积 envelope_volume	287330 Å³
水化壳体积 shell_volume	62686 Å³
包络直径 envelope_diameter	117.6 Å
壳层 Rg shell_rg	44.94 Å
包络 Rg envelope_rg	36.64 Å
形状 Rg shape_rg	36.96 Å
总 Rg total_rg	37.87 Å
总原子数 total_atoms	12005
残基数 n_residues	1049
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

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

最大尺寸 Dmax dmax	116.8 Å
Rg (实空间) rg_real	39.60 Å
Rg 误差 (实空间) rg_real_error	0.97 Å
I(0) (实空间) i0_real	8.3090e+08
I(0) 误差 (实空间) i0_real_error	1.4090e+07
Rg (倒空间) rg_reciprocal	39.77 Å
I(0) (倒空间) i0_reciprocal	831000000.0000
解质量估计 total_estimate	0.8986
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	1
主峰位置 r_peak_primary	46.7 Å
偏度 Skewness skewness	0.082
峰度 Kurtosis kurtosis	-0.698
角度范围 angular_range	— – 0.2000 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	62270000.0000
实空间数据点数 n_real_points	41
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.981; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.987; Smooth: 0.748

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

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5. 实体与聚合体信息 (8)

Entity 1 polymer

描述 description	;DNA (5'(ATCTCCAAATATCCCTTGCGGATCGTAGAAAAAGTGTGTCAAACTGCGCTATCAAAGGGAAACTTCAACTGAATTCAGTTGAAGTTTCCCTTTGATAGCGCAGTTTGACACACTTTTTCTACGATCCGCAAGGGATATTTGGAGAT)3') ;
分子量 formula_weight	45054.8 kDa
来源方法 src_method	man
拷贝数 entity_count	2

聚合体 Polymer

聚合体类型 type	polydeoxyribonucleotide
链编号 strand_id	I,J
原子数 atom_count	12438

ATCTCCAAATATCCCTTGCGGATCGTAGAAAAAGTGTGTCAAACTGCGCTATCAAAGGGAAACTTCAACTGAATTCAGTTGAAGTTTCCCTTTGATAGCGCAGTTTGACACACTTTTTCTACGATCCGCAAGGGATATTTGGAGAT

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	Escherichia coli

Entity 2 polymer

描述 description	histone H3
分子量 formula_weight	15303.9 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,E

ARTKQTARKSTGGKAPRKQLATKAARKSAPATGGVKKPHRYRPGTVALREIRRYQKSTELLIRKLPFQRLVREIAQDFKTDLRFQSSAVMALQEASEAYLVALFEDTNLCAIHAKRVTIMPKDIQLARRIRGERA

来源 Source

来源生物 organism	Xenopus laevis
通用名 common_name	African clawed frog
NCBI 分类编号 ncbi_taxonomy_id	8355
宿主生物 host_organism	Escherichia coli

Entity 3 polymer

描述 description	histone H4
分子量 formula_weight	11263.2 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	B,F

SGRGKGGKGLGKGGAKRHRKVLRDNIQGITKPAIRRLARRGGVKRISGLIYEETRGVLKVFLENVIRDAVTYTEHAKRKTVTAMDVVYALKRQGRTLYGFGG

来源 Source

来源生物 organism	Xenopus laevis
通用名 common_name	African clawed frog
NCBI 分类编号 ncbi_taxonomy_id	8355
宿主生物 host_organism	Escherichia coli

Entity 4 polymer

描述 description	histone H2A.1
分子量 formula_weight	13907.2 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	C,G

SGRGKQGGKTRAKAKTRSSRAGLQFPVGRVHRLLRKGNYAERVGAGAPVYLAAVLEYLTAEILELAGNAARDNKKTRIIPRHLQLAVRNDEELNKLLGRVTIAQGGVLPNIQSVLLPKKTESSKSKSK

来源 Source

来源生物 organism	Xenopus laevis
通用名 common_name	African clawed frog
NCBI 分类编号 ncbi_taxonomy_id	8355
宿主生物 host_organism	Escherichia coli

Entity 5 polymer

描述 description	histone H2B.2
分子量 formula_weight	13848.1 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	D,H

PEPAKSAPAPKKGSKKAVTKTQKKDGKKRRKTRKESYAIYVYKVLKQVHPDTGISSKAMSIMNSFVNDVFERIAGEASRLAHYNKRSTITSREIQTAVRLLLPGELAKHAVSEGTKAVTKYTSAK

来源 Source

来源生物 organism	Xenopus laevis
通用名 common_name	African clawed frog
NCBI 分类编号 ncbi_taxonomy_id	8355
宿主生物 host_organism	Escherichia coli

Entity 6 non-polymer

描述 description	MANGANESE (II) ION
分子量 formula_weight	54.9 kDa
来源方法 src_method	syn
拷贝数 entity_count	6

Entity 7 non-polymer

描述 description	CHLORIDE ION
分子量 formula_weight	35.5 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

Entity 8 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	433

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6. 折叠分类 (SCOP + CATH) 16 domains

SCOP 2.08 (8 domains)

结构域编号 domain_id	d1kx4a_
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.22 — Histone-fold
超家族 Superfamily superfamily	a.22.1 — Histone-fold
家族 Family family	a.22.1.1 — Nucleosome core histones

结构域编号 domain_id	d1kx4b_
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.22 — Histone-fold
超家族 Superfamily superfamily	a.22.1 — Histone-fold
家族 Family family	a.22.1.1 — Nucleosome core histones

结构域编号 domain_id	d1kx4c_
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.22 — Histone-fold
超家族 Superfamily superfamily	a.22.1 — Histone-fold
家族 Family family	a.22.1.1 — Nucleosome core histones

结构域编号 domain_id	d1kx4d_
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.22 — Histone-fold
超家族 Superfamily superfamily	a.22.1 — Histone-fold
家族 Family family	a.22.1.1 — Nucleosome core histones

结构域编号 domain_id	d1kx4e_
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.22 — Histone-fold
超家族 Superfamily superfamily	a.22.1 — Histone-fold
家族 Family family	a.22.1.1 — Nucleosome core histones

结构域编号 domain_id	d1kx4f_
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.22 — Histone-fold
超家族 Superfamily superfamily	a.22.1 — Histone-fold
家族 Family family	a.22.1.1 — Nucleosome core histones

结构域编号 domain_id	d1kx4g_
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.22 — Histone-fold
超家族 Superfamily superfamily	a.22.1 — Histone-fold
家族 Family family	a.22.1.1 — Nucleosome core histones

结构域编号 domain_id	d1kx4h_
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.22 — Histone-fold
超家族 Superfamily superfamily	a.22.1 — Histone-fold
家族 Family family	a.22.1.1 — Nucleosome core histones

CATH v4.4 (8 domains)

结构域编号 domain_id	1kx4A00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	20 — Histone, subunit A
同源超家族 H-superfamily homologous superfamily	10 — Histone, subunit A

结构域编号 domain_id	1kx4B00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	20 — Histone, subunit A
同源超家族 H-superfamily homologous superfamily	10 — Histone, subunit A

结构域编号 domain_id	1kx4C00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	20 — Histone, subunit A
同源超家族 H-superfamily homologous superfamily	10 — Histone, subunit A

结构域编号 domain_id	1kx4D00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	20 — Histone, subunit A
同源超家族 H-superfamily homologous superfamily	10 — Histone, subunit A

结构域编号 domain_id	1kx4E00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	20 — Histone, subunit A
同源超家族 H-superfamily homologous superfamily	10 — Histone, subunit A

结构域编号 domain_id	1kx4F00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	20 — Histone, subunit A
同源超家族 H-superfamily homologous superfamily	10 — Histone, subunit A

结构域编号 domain_id	1kx4G00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	20 — Histone, subunit A
同源超家族 H-superfamily homologous superfamily	10 — Histone, subunit A

结构域编号 domain_id	1kx4H00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	20 — Histone, subunit A
同源超家族 H-superfamily homologous superfamily	10 — Histone, subunit A

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7. 引用文献 (2)

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晶胞边长 a length_a	105.300 Å
晶胞边长 b length_b	175.690 Å
晶胞边长 c length_c	109.530 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	8

空间群 space_group	P 21 21 21
空间群编号 int_tables_number	19
晶系 crystal_system	—

分辨率 resolution	2.600 Å
最低分辨率 resolution_low	6.000 Å
R 因子 r_factor	0.2470
R_work r_work	0.2460
R_free r_free	0.3000

fit	/app/data/saxs_computation/kx/1kx4/1kx4.fit
pddf	/app/data/pr_computation/kx/1kx4/1kx4.pr.out
profile	/app/data/saxs_computation/kx/1kx4/1kx4.dat

X-Ray Structure of the Nucleosome Core Particle, NCP146b, at 2.6 A Resolution

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

5. 实体与聚合体信息 (8)

Entity 1 polymer

聚合体 Polymer

来源 Source

Entity 2 polymer

聚合体 Polymer

来源 Source

Entity 3 polymer

聚合体 Polymer

来源 Source

Entity 4 polymer

聚合体 Polymer

来源 Source

Entity 5 polymer

聚合体 Polymer

来源 Source

Entity 6 non-polymer

Entity 7 non-polymer

Entity 8 water

6. 折叠分类 (SCOP + CATH) 16 domains

SCOP 2.08 (8 domains)

CATH v4.4 (8 domains)

7. 引用文献 (2)

8. 文件与曲线 (10)

Files (7)

Curves (3)