1vr6

;Crystal structure of Phospho-2-dehydro-3-deoxyheptonate aldolase (DAHP synthase) (TM0343) from Thermotoga Maritima at 1.92 A resolution ;

Method: X-RAY DIFFRACTION D_max: 90.5 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	1vr6
沉积日期 deposition_date	2005-02-14
结构标题 title	;Crystal structure of Phospho-2-dehydro-3-deoxyheptonate aldolase (DAHP synthase) (TM0343) from Thermotoga Maritima at 1.92 A resolution ;
关键词 keywords	;TM0343, PHOSPHO-2-DEHYDRO-3-DEOXYHEPTONATE ALDOLASE (EC 2.5.1.54) (DAHP SYNTHASE), Structural Genomics, Joint Center for Structural Genomics, JCSG, Protein Structure Initiative, PSI, TRANSFERASE ;; TRANSFERASE
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	32.30 Å
回转半径 Rg (电子) rg_electron	31.09 Å
零角强度 I(0) i0	327840000.00
分子量 molecular_weight	147340.0 kDa
排除体积 excluded_volume	185740 Å³
包络体积 envelope_volume	227610 Å³
水化壳体积 shell_volume	57371 Å³
包络直径 envelope_diameter	94.6 Å
壳层 Rg shell_rg	40.73 Å
包络 Rg envelope_rg	30.61 Å
形状 Rg shape_rg	31.11 Å
总 Rg total_rg	31.85 Å
总原子数 total_atoms	10375
残基数 n_residues	1360
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	90.5 Å
Rg (实空间) rg_real	31.97 Å
Rg 误差 (实空间) rg_real_error	0.35 Å
I(0) (实空间) i0_real	3.2780e+08
I(0) 误差 (实空间) i0_real_error	4.1800e+06
Rg (倒空间) rg_reciprocal	32.11 Å
I(0) (倒空间) i0_reciprocal	327900000.0000
解质量估计 total_estimate	0.8984
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	42.5 Å
偏度 Skewness skewness	-0.005
峰度 Kurtosis kurtosis	-0.578
角度范围 angular_range	— – 0.2450 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	121000000.0000
实空间数据点数 n_real_points	50
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.972; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.968; Smooth: 0.794

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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 (2)

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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	d1vr6a2
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.1.10 — Aldolase
家族 Family family	c.1.10.4 — Class I DAHP synthetase

结构域编号 domain_id	d1vr6a3
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

结构域编号 domain_id	d1vr6b2
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.1.10 — Aldolase
家族 Family family	c.1.10.4 — Class I DAHP synthetase

结构域编号 domain_id	d1vr6b3
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

结构域编号 domain_id	d1vr6c2
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.1.10 — Aldolase
家族 Family family	c.1.10.4 — Class I DAHP synthetase

结构域编号 domain_id	d1vr6c3
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

结构域编号 domain_id	d1vr6d2
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.1.10 — Aldolase
家族 Family family	c.1.10.4 — Class I DAHP synthetase

结构域编号 domain_id	d1vr6d3
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 (8 domains)

结构域编号 domain_id	1vr6A01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	70 — Alpha-Beta Plaits
同源超家族 H-superfamily homologous superfamily	1140 — Phospho-2-dehydro-3-deoxyheptonate aldolase; domain 1

结构域编号 domain_id	1vr6A02
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	1vr6B01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	70 — Alpha-Beta Plaits
同源超家族 H-superfamily homologous superfamily	1140 — Phospho-2-dehydro-3-deoxyheptonate aldolase; domain 1

结构域编号 domain_id	1vr6B02
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	1vr6C01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	70 — Alpha-Beta Plaits
同源超家族 H-superfamily homologous superfamily	1140 — Phospho-2-dehydro-3-deoxyheptonate aldolase; domain 1

结构域编号 domain_id	1vr6C02
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	1vr6D01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	70 — Alpha-Beta Plaits
同源超家族 H-superfamily homologous superfamily	1140 — Phospho-2-dehydro-3-deoxyheptonate aldolase; domain 1

结构域编号 domain_id	1vr6D02
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	73.151 Å
晶胞边长 b length_b	74.226 Å
晶胞边长 c length_c	249.540 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	16

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	1.920 Å
最低分辨率 resolution_low	47.760 Å
R 因子 r_factor	0.1732
R_work r_work	0.1709
R_free r_free	0.2152

描述 description	Phospho-2-dehydro-3-deoxyheptonate aldolase
分子量 formula_weight	38891.8 kDa
EC 编号 ec_number	2.5.1.54
来源方法 src_method	man
拷贝数 entity_count	4

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B,C,D
原子数 atom_count	11010

;Crystal structure of Phospho-2-dehydro-3-deoxyheptonate aldolase (DAHP synthase) (TM0343) from Thermotoga Maritima at 1.92 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 (2)

Entity 1 polymer

聚合体 Polymer

来源 Source

Entity 2 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 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)

来源生物 organism	Thermotoga maritima
NCBI 分类编号 ncbi_taxonomy_id	2336
宿主生物 host_organism	Escherichia coli

描述 description	water
分子量 formula_weight	18.0 kDa
来源方法 src_method	nat
拷贝数 entity_count	615

fit	/app/data/saxs_computation/vr/1vr6/1vr6.fit
pddf	/app/data/pr_computation/vr/1vr6/1vr6.pr.out
profile	/app/data/saxs_computation/vr/1vr6/1vr6.dat