1we0

Crystal structure of peroxiredoxin (AhpC) from Amphibacillus xylanus

Method: X-RAY DIFFRACTION D_max: 126.2 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	1we0
沉积日期 deposition_date	2004-05-21
结构标题 title	Crystal structure of peroxiredoxin (AhpC) from Amphibacillus xylanus
关键词 keywords	Peroxiredoxin, AhpC, OXIDOREDUCTASE; OXIDOREDUCTASE
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	46.84 Å
回转半径 Rg (电子) rg_electron	46.16 Å
零角强度 I(0) i0	481778000.00
分子量 molecular_weight	183670.0 kDa
排除体积 excluded_volume	229990 Å³
包络体积 envelope_volume	343610 Å³
水化壳体积 shell_volume	60148 Å³
包络直径 envelope_diameter	126.8 Å
壳层 Rg shell_rg	55.75 Å
包络 Rg envelope_rg	42.76 Å
形状 Rg shape_rg	46.14 Å
总 Rg total_rg	46.59 Å
总原子数 total_atoms	12982
残基数 n_residues	1660
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	126.2 Å
Rg (实空间) rg_real	46.52 Å
Rg 误差 (实空间) rg_real_error	0.76 Å
I(0) (实空间) i0_real	4.8180e+08
I(0) 误差 (实空间) i0_real_error	8.6480e+06
Rg (倒空间) rg_reciprocal	46.84 Å
I(0) (倒空间) i0_reciprocal	482000000.0000
解质量估计 total_estimate	0.8043
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	78.0 Å
偏度 Skewness skewness	-0.173
峰度 Kurtosis kurtosis	-0.998
角度范围 angular_range	— – 0.1700 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	36730000.0000
实空间数据点数 n_real_points	35
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.879; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.814; 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 (2)

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6. 折叠分类 (SCOP + CATH) 20 domains

SCOP 2.08 (10 domains)

结构域编号 domain_id	d1we0a1
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.47 — Thioredoxin fold
超家族 Superfamily superfamily	c.47.1 — Thioredoxin-like
家族 Family family	c.47.1.10 — Glutathione peroxidase-like

结构域编号 domain_id	d1we0b_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.47 — Thioredoxin fold
超家族 Superfamily superfamily	c.47.1 — Thioredoxin-like
家族 Family family	c.47.1.10 — Glutathione peroxidase-like

结构域编号 domain_id	d1we0c_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.47 — Thioredoxin fold
超家族 Superfamily superfamily	c.47.1 — Thioredoxin-like
家族 Family family	c.47.1.10 — Glutathione peroxidase-like

结构域编号 domain_id	d1we0d_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.47 — Thioredoxin fold
超家族 Superfamily superfamily	c.47.1 — Thioredoxin-like
家族 Family family	c.47.1.10 — Glutathione peroxidase-like

结构域编号 domain_id	d1we0e_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.47 — Thioredoxin fold
超家族 Superfamily superfamily	c.47.1 — Thioredoxin-like
家族 Family family	c.47.1.10 — Glutathione peroxidase-like

结构域编号 domain_id	d1we0f_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.47 — Thioredoxin fold
超家族 Superfamily superfamily	c.47.1 — Thioredoxin-like
家族 Family family	c.47.1.10 — Glutathione peroxidase-like

结构域编号 domain_id	d1we0g_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.47 — Thioredoxin fold
超家族 Superfamily superfamily	c.47.1 — Thioredoxin-like
家族 Family family	c.47.1.10 — Glutathione peroxidase-like

结构域编号 domain_id	d1we0h_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.47 — Thioredoxin fold
超家族 Superfamily superfamily	c.47.1 — Thioredoxin-like
家族 Family family	c.47.1.10 — Glutathione peroxidase-like

结构域编号 domain_id	d1we0i_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.47 — Thioredoxin fold
超家族 Superfamily superfamily	c.47.1 — Thioredoxin-like
家族 Family family	c.47.1.10 — Glutathione peroxidase-like

结构域编号 domain_id	d1we0j_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.47 — Thioredoxin fold
超家族 Superfamily superfamily	c.47.1 — Thioredoxin-like
家族 Family family	c.47.1.10 — Glutathione peroxidase-like

CATH v4.4 (10 domains)

结构域编号 domain_id	1we0A00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	30 — Glutaredoxin
同源超家族 H-superfamily homologous superfamily	10 — Glutaredoxin

结构域编号 domain_id	1we0B00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	30 — Glutaredoxin
同源超家族 H-superfamily homologous superfamily	10 — Glutaredoxin

结构域编号 domain_id	1we0C00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	30 — Glutaredoxin
同源超家族 H-superfamily homologous superfamily	10 — Glutaredoxin

结构域编号 domain_id	1we0D00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	30 — Glutaredoxin
同源超家族 H-superfamily homologous superfamily	10 — Glutaredoxin

结构域编号 domain_id	1we0E00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	30 — Glutaredoxin
同源超家族 H-superfamily homologous superfamily	10 — Glutaredoxin

结构域编号 domain_id	1we0F00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	30 — Glutaredoxin
同源超家族 H-superfamily homologous superfamily	10 — Glutaredoxin

结构域编号 domain_id	1we0G00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	30 — Glutaredoxin
同源超家族 H-superfamily homologous superfamily	10 — Glutaredoxin

结构域编号 domain_id	1we0H00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	30 — Glutaredoxin
同源超家族 H-superfamily homologous superfamily	10 — Glutaredoxin

结构域编号 domain_id	1we0I00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	30 — Glutaredoxin
同源超家族 H-superfamily homologous superfamily	10 — Glutaredoxin

结构域编号 domain_id	1we0J00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	30 — Glutaredoxin
同源超家族 H-superfamily homologous superfamily	10 — Glutaredoxin

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7. 引用文献 (2)

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晶胞边长 a length_a	79.216 Å
晶胞边长 b length_b	79.319 Å
晶胞边长 c length_c	104.449 Å
晶胞夹角 α angle_alpha	77.22 °
晶胞夹角 β angle_beta	82.33 °
晶胞夹角 γ angle_gamma	80.08 °
晶胞分子数 Z z_pdb	10

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

分辨率 resolution	2.900 Å
最低分辨率 resolution_low	50.000 Å
R 因子 r_factor	—
R_work r_work	0.2080
R_free r_free	0.2350

描述 description	alkyl hydroperoxide reductase C
分子量 formula_weight	20663.1 kDa
EC 编号 ec_number	1.11.1.-
来源方法 src_method	man
拷贝数 entity_count	10

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B,C,D,E,F,G,H,I,J
原子数 atom_count	12982

Crystal structure of peroxiredoxin (AhpC) from Amphibacillus xylanus

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 (2)

Entity 1 polymer

聚合体 Polymer

来源 Source

Entity 2 non-polymer

6. 折叠分类 (SCOP + CATH) 20 domains

SCOP 2.08 (10 domains)

CATH v4.4 (10 domains)

7. 引用文献 (2)

8. 文件与曲线 (10)

Files (7)

Curves (3)

来源生物 organism	Amphibacillus xylanus
NCBI 分类编号 ncbi_taxonomy_id	1449
宿主生物 host_organism	Escherichia coli

描述 description	AMMONIUM ION
分子量 formula_weight	18.0 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

fit	/app/data/saxs_computation/we/1we0/1we0.fit
pddf	/app/data/pr_computation/we/1we0/1we0.pr.out
profile	/app/data/saxs_computation/we/1we0/1we0.dat