1jnr

Structure of adenylylsulfate reductase from the hyperthermophilic Archaeoglobus fulgidus at 1.6 resolution

Method: X-RAY DIFFRACTION D_max: 112.6 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	1jnr
沉积日期 deposition_date	2001-07-25
结构标题 title	Structure of adenylylsulfate reductase from the hyperthermophilic Archaeoglobus fulgidus at 1.6 resolution
关键词 keywords	sulfur metabolism/ adenylylsulfate reductase/ iron-sulfur flavoprotein/ crystal structure/catalysis, 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	34.38 Å
回转半径 Rg (电子) rg_electron	33.90 Å
零角强度 I(0) i0	497717000.00
分子量 molecular_weight	183170.0 kDa
排除体积 excluded_volume	229290 Å³
包络体积 envelope_volume	258690 Å³
水化壳体积 shell_volume	60338 Å³
包络直径 envelope_diameter	120.7 Å
壳层 Rg shell_rg	42.80 Å
包络 Rg envelope_rg	34.29 Å
形状 Rg shape_rg	33.92 Å
总 Rg total_rg	34.38 Å
总原子数 total_atoms	12832
残基数 n_residues	1582
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	112.6 Å
Rg (实空间) rg_real	34.33 Å
Rg 误差 (实空间) rg_real_error	0.75 Å
I(0) (实空间) i0_real	4.9770e+08
I(0) 误差 (实空间) i0_real_error	8.1060e+06
Rg (倒空间) rg_reciprocal	34.36 Å
I(0) (倒空间) i0_reciprocal	497700000.0000
解质量估计 total_estimate	0.8787
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	39.1 Å
偏度 Skewness skewness	0.364
峰度 Kurtosis kurtosis	-0.270
角度范围 angular_range	— – 0.2300 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	240200000.0000
实空间数据点数 n_real_points	47
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.840; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.995; Smooth: 0.903

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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 (6)

Entity 1 polymer

描述 description	adenylylsulfate reductase
分子量 formula_weight	73344.6 kDa
EC 编号 ec_number	1.8.99.2
来源方法 src_method	nat
拷贝数 entity_count	2

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,C
原子数 atom_count	14542

MVYYPKKYELYKADEVPTEVVETDILIIGGGFSGCGAAYEAAYWAKLGGLKVTLVEKAAVERSGAVAQGLSAINTYIDLTGRSERQNTLEDYVRYVTLDMMGLAREDLVADYARHVDGTVHLFEKWGLPIWKTPDGKYVREGQWQIMIHGESYKPIIAEAAKMAVGEENIYERVFIFELLKDNNDPNAVAGAVGFSVREPKFYVFKAKAVILATGGATLLFRPRSTGEAAGRTWYAIFDTGSGYYMGLKAGAMLTQFEHRFIPFRFKDGYGPVGAWFLFFKCKAKNAYGEEYIKTRAAELEKYKPYGAAQPIPTPLRNHQVMLEIMDGNQPIYMHTEEALAELAGGDKKKLKHIYEEAFEDFLDMTVSQALLWACQNIDPQEQPSEAAPAEPYIMGSHSGEAGFWVCGPEDLMPEEYAKLFPLKYNRMTTVKGLFAIGDCAGANPHKFSSGSFTEGRIAAKAAVRFILEQKPNPEIDDAVVEELKKKAYAPMERFMQYKDLSTADDVNPEYILPWQGLVRLQKIMDEYAAGIATIYKTNEKMLQRALELLAFLKEDLEKLAARDLHELMRAWELVHRVWTAEAHVRHMLFRKETRWPGYYYRTDYPELNDEEWKCFVCSKYDAEKDEWTFEKVPYVQVIEWSF

Entity 2 polymer

描述 description	adenylylsulfate reductase
分子量 formula_weight	16957.7 kDa
EC 编号 ec_number	1.8.99.2
来源方法 src_method	nat
拷贝数 entity_count	2

聚合体 Polymer

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

MPSFVNPEKCDGCKALERTACEYICPNDLMTLDKEKMKAYNREPDMCWECYSCVKMCPQGAIDVRGYVDYSPLGGACVPMRGTSDIMWTVKYRNGKVLRFKFAIRTTPWGSIQPFEGFPEPTEEALKSELLAGEPEIIGTSEFPQVKKKA

Entity 3 non-polymer

描述 description	FLAVIN-ADENINE DINUCLEOTIDE
分子量 formula_weight	785.5 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 4 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 5 non-polymer

描述 description	IRON/SULFUR CLUSTER
分子量 formula_weight	351.6 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

Entity 6 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	1608

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6. 折叠分类 (SCOP + CATH) 18 domains

SCOP 2.08 (8 domains)

结构域编号 domain_id	d1jnra1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.7 — Spectrin repeat-like
超家族 Superfamily superfamily	a.7.3 — Succinate dehydrogenase/fumarate reductase flavoprotein C-terminal domain
家族 Family family	a.7.3.1 — Succinate dehydrogenase/fumarate reductase flavoprotein C-terminal domain

结构域编号 domain_id	d1jnra2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.3 — FAD/NAD(P)-binding domain
超家族 Superfamily superfamily	c.3.1 — FAD/NAD(P)-binding domain
家族 Family family	c.3.1.4 — Succinate dehydrogenase/fumarate reductase flavoprotein N-terminal domain

结构域编号 domain_id	d1jnra3
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.168 — Succinate dehydrogenase/fumarate reductase flavoprotein, catalytic domain
超家族 Superfamily superfamily	d.168.1 — Succinate dehydrogenase/fumarate reductase flavoprotein, catalytic domain
家族 Family family	d.168.1.1 — Succinate dehydrogenase/fumarate reductase flavoprotein, catalytic domain

结构域编号 domain_id	d1jnrb_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.58 — Ferredoxin-like
超家族 Superfamily superfamily	d.58.1 — 4Fe-4S ferredoxins
家族 Family family	d.58.1.5 — Ferredoxin domains from multidomain proteins

结构域编号 domain_id	d1jnrc1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.7 — Spectrin repeat-like
超家族 Superfamily superfamily	a.7.3 — Succinate dehydrogenase/fumarate reductase flavoprotein C-terminal domain
家族 Family family	a.7.3.1 — Succinate dehydrogenase/fumarate reductase flavoprotein C-terminal domain

结构域编号 domain_id	d1jnrc2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.3 — FAD/NAD(P)-binding domain
超家族 Superfamily superfamily	c.3.1 — FAD/NAD(P)-binding domain
家族 Family family	c.3.1.4 — Succinate dehydrogenase/fumarate reductase flavoprotein N-terminal domain

结构域编号 domain_id	d1jnrc3
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.168 — Succinate dehydrogenase/fumarate reductase flavoprotein, catalytic domain
超家族 Superfamily superfamily	d.168.1 — Succinate dehydrogenase/fumarate reductase flavoprotein, catalytic domain
家族 Family family	d.168.1.1 — Succinate dehydrogenase/fumarate reductase flavoprotein, catalytic domain

结构域编号 domain_id	d1jnrd_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.58 — Ferredoxin-like
超家族 Superfamily superfamily	d.58.1 — 4Fe-4S ferredoxins
家族 Family family	d.58.1.5 — Ferredoxin domains from multidomain proteins

CATH v4.4 (10 domains)

结构域编号 domain_id	1jnrA01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	50 — 3-Layer(bba) Sandwich
拓扑 Topology topology	50 — FAD/NAD(P)-binding domain
同源超家族 H-superfamily homologous superfamily	60 — FAD/NAD(P)-binding domain

结构域编号 domain_id	1jnrA02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	700 — Flavocytochrome C3; Chain A, domain 1
同源超家族 H-superfamily homologous superfamily	10 — Succinate dehydrogenase/fumarate reductase flavoprotein, catalytic domain

结构域编号 domain_id	1jnrA03
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	100 — Fumarate reductase/succinate dehydrogenase flavoprotein-like, C-terminal domain

结构域编号 domain_id	1jnrB01
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	20 —

结构域编号 domain_id	1jnrB02
类 Class class	6 — Special
架构 Architecture architecture	20 — Other non-globular
拓扑 Topology topology	260 — Signal recognition particle alu RNA binding heterodimer, srp9/1
同源超家族 H-superfamily homologous superfamily	10 — Adenylylsulphate reductase, beta subunit, C-terminal domain

结构域编号 domain_id	1jnrC01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	50 — 3-Layer(bba) Sandwich
拓扑 Topology topology	50 — FAD/NAD(P)-binding domain
同源超家族 H-superfamily homologous superfamily	60 — FAD/NAD(P)-binding domain

结构域编号 domain_id	1jnrC02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	700 — Flavocytochrome C3; Chain A, domain 1
同源超家族 H-superfamily homologous superfamily	10 — Succinate dehydrogenase/fumarate reductase flavoprotein, catalytic domain

结构域编号 domain_id	1jnrC03
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	100 — Fumarate reductase/succinate dehydrogenase flavoprotein-like, C-terminal domain

结构域编号 domain_id	1jnrD01
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	20 —

结构域编号 domain_id	1jnrD02
类 Class class	6 — Special
架构 Architecture architecture	20 — Other non-globular
拓扑 Topology topology	260 — Signal recognition particle alu RNA binding heterodimer, srp9/1
同源超家族 H-superfamily homologous superfamily	10 — Adenylylsulphate reductase, beta subunit, C-terminal domain

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7. 引用文献 (2)

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晶胞边长 a length_a	72.600 Å
晶胞边长 b length_b	113.500 Å
晶胞边长 c length_c	193.900 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	8

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	1.600 Å
最低分辨率 resolution_low	27.590 Å
R 因子 r_factor	0.1800
R_work r_work	0.1800
R_free r_free	0.2020

fit	/app/data/saxs_computation/jn/1jnr/1jnr.fit
pddf	/app/data/pr_computation/jn/1jnr/1jnr.pr.out
profile	/app/data/saxs_computation/jn/1jnr/1jnr.dat

Structure of adenylylsulfate reductase from the hyperthermophilic Archaeoglobus fulgidus at 1.6 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

5. 实体与聚合体信息 (6)

Entity 1 polymer

聚合体 Polymer

Entity 2 polymer

聚合体 Polymer

Entity 3 non-polymer

Entity 4 non-polymer

Entity 5 non-polymer

Entity 6 water

6. 折叠分类 (SCOP + CATH) 18 domains

SCOP 2.08 (8 domains)

CATH v4.4 (10 domains)

7. 引用文献 (2)

8. 文件与曲线 (10)

Files (7)

Curves (3)