SAXSdb — 2ayt

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	2ayt
沉积日期 deposition_date	2005-09-08
结构标题 title	The crystal structure of a protein disulfide oxidoreductase from aquifex aeolicus
关键词 keywords	Protein disulfide oxidoreductase, glutaredoxin, thioredoxin fold, 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	27.11 Å
回转半径 Rg (电子) rg_electron	26.53 Å
零角强度 I(0) i0	41450500.00
分子量 molecular_weight	52007.0 kDa
排除体积 excluded_volume	65997 Å³
包络体积 envelope_volume	79105 Å³
水化壳体积 shell_volume	26099 Å³
包络直径 envelope_diameter	93.3 Å
壳层 Rg shell_rg	32.57 Å
包络 Rg envelope_rg	26.88 Å
形状 Rg shape_rg	26.49 Å
总 Rg total_rg	27.32 Å
总原子数 total_atoms	3657
残基数 n_residues	460
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	89.2 Å
Rg (实空间) rg_real	27.33 Å
Rg 误差 (实空间) rg_real_error	0.82 Å
I(0) (实空间) i0_real	4.1450e+07
I(0) 误差 (实空间) i0_real_error	6.9410e+05
Rg (倒空间) rg_reciprocal	27.27 Å
I(0) (倒空间) i0_reciprocal	41450000.0000
解质量估计 total_estimate	0.7772
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	25.7 Å
偏度 Skewness skewness	0.536
峰度 Kurtosis kurtosis	-0.299
角度范围 angular_range	— – 0.2950 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	9205000.0000
实空间数据点数 n_real_points	60
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.755; Stabil: 0.997; Sysdev: 1.000; Positv: 1.000; Valcen: 0.844; 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	glutaredoxin-like protein
分子量 formula_weight	26736.6 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,B
原子数 atom_count	3951

MLLNLDVRMQLKELAQKEFKEPVSIKLFSQAIGCESCQTAEELLKETVEVIGEAVGQDKIKLDIYSPFTHKEETEKYGVDRVPTIVIEGDKDYGIRYIGLPAGLEFTTLINGIFHVSQRKPQLSEKTLELLQVVDIPIEIWVFVTTSCGYCPSAAVMAWDFALANDYITSKVIDASENQDLAEQFQVVGVPKIVINKGVAEFVGAQPENAFLGYIMAVYEKLKREKEQALEHHHHHH

来源 Source

来源生物 organism	Aquifex aeolicus
NCBI 分类编号 ncbi_taxonomy_id	63363
宿主生物 host_organism	Escherichia coli BL21

Entity 2 non-polymer

描述 description	SULFATE ION
分子量 formula_weight	96.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 3 non-polymer

描述 description	GLYCEROL
分子量 formula_weight	92.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

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	294

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6. 折叠分类 (SCOP + CATH) 10 domains

SCOP 2.08 (6 domains)

结构域编号 domain_id	d2ayta1
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.47.1.0 — automated matches

结构域编号 domain_id	d2ayta2
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.47.1.0 — automated matches

结构域编号 domain_id	d2ayta3
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	d2aytb1
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.47.1.0 — automated matches

结构域编号 domain_id	d2aytb2
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.47.1.0 — automated matches

结构域编号 domain_id	d2aytb3
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 (4 domains)

结构域编号 domain_id	2aytA01
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	2aytA02
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	2aytB01
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	2aytB02
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	161.100 Å
晶胞边长 b length_b	161.100 Å
晶胞边长 c length_c	153.100 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	120.00 °
晶胞分子数 Z z_pdb	36

空间群 space_group	H 3 2
空间群编号 int_tables_number	155
晶系 crystal_system	—

分辨率 resolution	2.400 Å
最低分辨率 resolution_low	20.000 Å
R 因子 r_factor	—
R_work r_work	0.1790
R_free r_free	0.2180

fit	/app/data/saxs_computation/ay/2ayt/2ayt.fit
pddf	/app/data/pr_computation/ay/2ayt/2ayt.pr.out
profile	/app/data/saxs_computation/ay/2ayt/2ayt.dat

The crystal structure of a protein disulfide oxidoreductase from aquifex aeolicus

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