SAXSdb — 1hx1

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1hx1
沉积日期 deposition_date	2001-01-11
结构标题 title	CRYSTAL STRUCTURE OF A BAG DOMAIN IN COMPLEX WITH THE HSC70 ATPASE DOMAIN
关键词 keywords	;PROTEIN-PROTEIN COMPLEX, APOPTOSIS, PROTEIN FOLDING, MOLECULAR CHAPERONE, NUCLEOTIDE EXCHANGE FACTOR, CHAPERONE-CHAPERONE INHIBITOR COMPLEX ;; CHAPERONE/CHAPERONE INHIBITOR
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	25.70 Å
回转半径 Rg (电子) rg_electron	24.90 Å
零角强度 I(0) i0	48213400.00
分子量 molecular_weight	53782.0 kDa
排除体积 excluded_volume	67391 Å³
包络体积 envelope_volume	83679 Å³
水化壳体积 shell_volume	28061 Å³
包络直径 envelope_diameter	90.8 Å
壳层 Rg shell_rg	32.01 Å
包络 Rg envelope_rg	24.96 Å
形状 Rg shape_rg	24.90 Å
总 Rg total_rg	25.68 Å
总原子数 total_atoms	3784
残基数 n_residues	489
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	83.8 Å
Rg (实空间) rg_real	25.63 Å
Rg 误差 (实空间) rg_real_error	0.66 Å
I(0) (实空间) i0_real	4.8210e+07
I(0) 误差 (实空间) i0_real_error	7.0550e+05
Rg (倒空间) rg_reciprocal	25.65 Å
I(0) (倒空间) i0_reciprocal	48210000.0000
解质量估计 total_estimate	0.8167
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	3
主峰位置 r_peak_primary	32.4 Å
偏度 Skewness skewness	0.242
峰度 Kurtosis kurtosis	-0.365
角度范围 angular_range	— – 0.3100 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	11550000.0000
实空间数据点数 n_real_points	63
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.872; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.000

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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 (4)

Entity 1 polymer

描述 description	Heat shock 70 kDa protein 8
分子量 formula_weight	44509.1 kDa
来源方法 src_method	man
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	4143

MSYYHHHHHHDYDPTTENLYFQGPAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPKVQVEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYFNDSQRQATKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVGAERNVLIFDLGGGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHKKDISENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRARFEELNADLFRGTLDPVEKALRDAKLDKSQIHDIVLVGGSTRIPKIQKLLQDFFNGKELNKSINPDEAVAYGAAVQAAILS

来源 Source

来源生物 organism	Bos taurus
通用名 common_name	bovine,cow,domestic cattle,domestic cow
NCBI 分类编号 ncbi_taxonomy_id	9913
宿主生物 host_organism	Escherichia coli

Entity 2 polymer

描述 description	BAG family molecular chaperone regulator 1
分子量 formula_weight	13157.2 kDa
来源方法 src_method	man
拷贝数 entity_count	1

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	B

GNSPQEEVELKKLKHLEKSVEKIADQLEELNKELTGIQQGFLPKDLQAEALCKLDRRVKATIEQFMKILEEIDTLILPENFKDSRLKRKGLVKKVQAFLAECDTVEQNICQETE

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 3 non-polymer

描述 description	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
分子量 formula_weight	122.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

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	359

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6. 折叠分类 (SCOP + CATH) 9 domains

SCOP 2.08 (4 domains)

结构域编号 domain_id	d1hx1a1
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.55 — Ribonuclease H-like motif
超家族 Superfamily superfamily	c.55.1 — Actin-like ATPase domain
家族 Family family	c.55.1.1 — Actin/HSP70

结构域编号 domain_id	d1hx1a2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.55 — Ribonuclease H-like motif
超家族 Superfamily superfamily	c.55.1 — Actin-like ATPase domain
家族 Family family	c.55.1.1 — Actin/HSP70

结构域编号 domain_id	d1hx1b1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.7 — Spectrin repeat-like
超家族 Superfamily superfamily	a.7.7 — BAG domain
家族 Family family	a.7.7.1 — BAG domain

结构域编号 domain_id	d1hx1b2
类 Class class	l — Artifacts
折叠类型 Fold fold	l.1 — Tags
超家族 Superfamily superfamily	l.1.1 — Tags
家族 Family family	l.1.1.1 — Tags

CATH v4.4 (5 domains)

结构域编号 domain_id	1hx1A01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	420 — Nucleotidyltransferase; domain 5
同源超家族 H-superfamily homologous superfamily	40 — ATPase, nucleotide binding domain

结构域编号 domain_id	1hx1A02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	30 — Defensin A-like
同源超家族 H-superfamily homologous superfamily	30 —

结构域编号 domain_id	1hx1A03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	420 — Nucleotidyltransferase; domain 5
同源超家族 H-superfamily homologous superfamily	40 — ATPase, nucleotide binding domain

结构域编号 domain_id	1hx1A04
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	640 — Actin; Chain A, domain 4
同源超家族 H-superfamily homologous superfamily	10 — ATPase, substrate binding domain, subdomain 4

结构域编号 domain_id	1hx1B00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	58 — Methane Monooxygenase Hydroxylase; Chain G, domain 1
同源超家族 H-superfamily homologous superfamily	120 — BAG domain

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7. 引用文献 (1)

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晶胞边长 a length_a	116.570 Å
晶胞边长 b length_b	40.780 Å
晶胞边长 c length_c	129.260 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	114.84 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	4

空间群 space_group	C 1 2 1
空间群编号 int_tables_number	5
晶系 crystal_system	—

分辨率 resolution	1.900 Å
最低分辨率 resolution_low	14.900 Å
R 因子 r_factor	—
R_work r_work	0.2340
R_free r_free	0.2790

fit	/app/data/saxs_computation/hx/1hx1/1hx1.fit
pddf	/app/data/pr_computation/hx/1hx1/1hx1.pr.out
profile	/app/data/saxs_computation/hx/1hx1/1hx1.dat

CRYSTAL STRUCTURE OF A BAG DOMAIN IN COMPLEX WITH THE HSC70 ATPASE DOMAIN

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

5. 实体与聚合体信息 (4)

Entity 1 polymer

聚合体 Polymer

来源 Source

Entity 2 polymer

聚合体 Polymer

来源 Source

Entity 3 non-polymer

Entity 4 water

6. 折叠分类 (SCOP + CATH) 9 domains

SCOP 2.08 (4 domains)

CATH v4.4 (5 domains)

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)