1hg3

Crystal structure of tetrameric TIM from Pyrococcus woesei.

Method: X-RAY DIFFRACTION D_max: 156.0 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	1hg3
沉积日期 deposition_date	2000-12-12
结构标题 title	Crystal structure of tetrameric TIM from Pyrococcus woesei.
关键词 keywords	ISOMERASE, THERMOSTABILITY, PYROCOCCUS, TRIOSEPHOSPHATE ISOMERASE, TETRAMERIC; ISOMERASE
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	50.58 Å
回转半径 Rg (电子) rg_electron	50.91 Å
零角强度 I(0) i0	473768000.00
分子量 molecular_weight	189720.0 kDa
排除体积 excluded_volume	241570 Å³
包络体积 envelope_volume	324960 Å³
水化壳体积 shell_volume	53664 Å³
包络直径 envelope_diameter	168.1 Å
壳层 Rg shell_rg	54.06 Å
包络 Rg envelope_rg	49.23 Å
形状 Rg shape_rg	50.91 Å
总 Rg total_rg	51.04 Å
总原子数 total_atoms	13304
残基数 n_residues	1792
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	156.0 Å
Rg (实空间) rg_real	50.84 Å
Rg 误差 (实空间) rg_real_error	1.33 Å
I(0) (实空间) i0_real	4.7380e+08
I(0) 误差 (实空间) i0_real_error	9.3260e+06
Rg (倒空间) rg_reciprocal	50.34 Å
I(0) (倒空间) i0_reciprocal	473400000.0000
解质量估计 total_estimate	0.7729
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	40.2 Å
偏度 Skewness skewness	0.331
峰度 Kurtosis kurtosis	-0.857
角度范围 angular_range	— – 0.1550 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	23770000.0000
实空间数据点数 n_real_points	32
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.753; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.764; Smooth: 0.021

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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 (3)

Entity 1 polymer

描述 description	TRIOSEPHOSPHATE ISOMERASE
分子量 formula_weight	23723.7 kDa
EC 编号 ec_number	5.3.1.1
来源方法 src_method	man
拷贝数 entity_count	8

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B,C,D,E,F,G,H
原子数 atom_count	13650

MAKLKEPIIAINFKTYIEATGKRALEIAKAAEKVYKETGVTIVVAPQLVDLRMIAESVEIPVFAQHIDPIKPGSHTGHVLPEAVKEAGAVGTLLNHSENRMILADLEAAIRRAEEVGLMTMVCSNNPAVSAAVAALNPDYVAVEPPELIGTGIPVSKAKPEVITNTVELVKKVNPEVKVLCGAGISTGEDVKKAIELGTVGVLLASGVTKAKDPEKAIWDLVSGI

来源 Source

来源生物 organism	PYROCOCCUS WOESEI
NCBI 分类编号 ncbi_taxonomy_id	2262
宿主生物 host_organism	ESCHERICHIA COLI

Entity 2 non-polymer

描述 description	3-PHOSPHONOPROPANOIC ACID
分子量 formula_weight	154.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	8

Entity 3 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	346

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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	d1hg3a_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.1 — TIM beta/alpha-barrel
超家族 Superfamily superfamily	c.1.1 — Triosephosphate isomerase (TIM)
家族 Family family	c.1.1.1 — Triosephosphate isomerase (TIM)

结构域编号 domain_id	d1hg3b_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.1 — TIM beta/alpha-barrel
超家族 Superfamily superfamily	c.1.1 — Triosephosphate isomerase (TIM)
家族 Family family	c.1.1.1 — Triosephosphate isomerase (TIM)

结构域编号 domain_id	d1hg3c_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.1 — TIM beta/alpha-barrel
超家族 Superfamily superfamily	c.1.1 — Triosephosphate isomerase (TIM)
家族 Family family	c.1.1.1 — Triosephosphate isomerase (TIM)

结构域编号 domain_id	d1hg3d_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.1 — TIM beta/alpha-barrel
超家族 Superfamily superfamily	c.1.1 — Triosephosphate isomerase (TIM)
家族 Family family	c.1.1.1 — Triosephosphate isomerase (TIM)

结构域编号 domain_id	d1hg3e_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.1 — TIM beta/alpha-barrel
超家族 Superfamily superfamily	c.1.1 — Triosephosphate isomerase (TIM)
家族 Family family	c.1.1.1 — Triosephosphate isomerase (TIM)

结构域编号 domain_id	d1hg3f_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.1 — TIM beta/alpha-barrel
超家族 Superfamily superfamily	c.1.1 — Triosephosphate isomerase (TIM)
家族 Family family	c.1.1.1 — Triosephosphate isomerase (TIM)

结构域编号 domain_id	d1hg3g_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.1 — TIM beta/alpha-barrel
超家族 Superfamily superfamily	c.1.1 — Triosephosphate isomerase (TIM)
家族 Family family	c.1.1.1 — Triosephosphate isomerase (TIM)

结构域编号 domain_id	d1hg3h_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.1 — TIM beta/alpha-barrel
超家族 Superfamily superfamily	c.1.1 — Triosephosphate isomerase (TIM)
家族 Family family	c.1.1.1 — Triosephosphate isomerase (TIM)

CATH v4.4 (8 domains)

结构域编号 domain_id	1hg3A00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	20 — Alpha-Beta Barrel
拓扑 Topology topology	20 — TIM Barrel
同源超家族 H-superfamily homologous superfamily	70 — Aldolase class I

结构域编号 domain_id	1hg3B00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	20 — Alpha-Beta Barrel
拓扑 Topology topology	20 — TIM Barrel
同源超家族 H-superfamily homologous superfamily	70 — Aldolase class I

结构域编号 domain_id	1hg3C00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	20 — Alpha-Beta Barrel
拓扑 Topology topology	20 — TIM Barrel
同源超家族 H-superfamily homologous superfamily	70 — Aldolase class I

结构域编号 domain_id	1hg3D00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	20 — Alpha-Beta Barrel
拓扑 Topology topology	20 — TIM Barrel
同源超家族 H-superfamily homologous superfamily	70 — Aldolase class I

结构域编号 domain_id	1hg3E00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	20 — Alpha-Beta Barrel
拓扑 Topology topology	20 — TIM Barrel
同源超家族 H-superfamily homologous superfamily	70 — Aldolase class I

结构域编号 domain_id	1hg3F00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	20 — Alpha-Beta Barrel
拓扑 Topology topology	20 — TIM Barrel
同源超家族 H-superfamily homologous superfamily	70 — Aldolase class I

结构域编号 domain_id	1hg3G00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	20 — Alpha-Beta Barrel
拓扑 Topology topology	20 — TIM Barrel
同源超家族 H-superfamily homologous superfamily	70 — Aldolase class I

结构域编号 domain_id	1hg3H00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	20 — Alpha-Beta Barrel
拓扑 Topology topology	20 — TIM Barrel
同源超家族 H-superfamily homologous superfamily	70 — Aldolase class I

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7. 引用文献 (1)

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晶胞边长 a length_a	79.000 Å
晶胞边长 b length_b	89.100 Å
晶胞边长 c length_c	145.100 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	92.80 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	16

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

分辨率 resolution	2.700 Å
最低分辨率 resolution_low	6.000 Å
R 因子 r_factor	0.2540
R_work r_work	0.2540
R_free r_free	0.2860

fit	/app/data/saxs_computation/hg/1hg3/1hg3.fit
pddf	/app/data/pr_computation/hg/1hg3/1hg3.pr.out
profile	/app/data/saxs_computation/hg/1hg3/1hg3.dat