1qfj

CRYSTAL STRUCTURE OF NAD(P)H:FLAVIN OXIDOREDUCTASE FROM ESCHERICHIA COLI

Method: X-RAY DIFFRACTION D_max: 131.5 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	1qfj
沉积日期 deposition_date	1999-04-12
结构标题 title	CRYSTAL STRUCTURE OF NAD(P)H:FLAVIN OXIDOREDUCTASE FROM ESCHERICHIA COLI
关键词 keywords	RIBOFLAVIN, FLAVIN REDUCTASE, FERREDOXIN REDUCTASE SUPERFAMILY, 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	37.82 Å
回转半径 Rg (电子) rg_electron	37.81 Å
零角强度 I(0) i0	162901000.00
分子量 molecular_weight	102270.0 kDa
排除体积 excluded_volume	127860 Å³
包络体积 envelope_volume	175610 Å³
水化壳体积 shell_volume	40704 Å³
包络直径 envelope_diameter	129.2 Å
壳层 Rg shell_rg	41.05 Å
包络 Rg envelope_rg	37.38 Å
形状 Rg shape_rg	37.80 Å
总 Rg total_rg	38.10 Å
总原子数 total_atoms	7200
残基数 n_residues	904
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	131.5 Å
Rg (实空间) rg_real	38.09 Å
Rg 误差 (实空间) rg_real_error	1.34 Å
I(0) (实空间) i0_real	1.6290e+08
I(0) 误差 (实空间) i0_real_error	2.9180e+06
Rg (倒空间) rg_reciprocal	37.93 Å
I(0) (倒空间) i0_reciprocal	162900000.0000
解质量估计 total_estimate	0.8639
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	37.6 Å
偏度 Skewness skewness	0.453
峰度 Kurtosis kurtosis	-0.413
角度范围 angular_range	— – 0.2100 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	17900000.0000
实空间数据点数 n_real_points	43
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.809; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.893; Smooth: 0.905

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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	PROTEIN (FLAVIN REDUCTASE)
分子量 formula_weight	26143.8 kDa
来源方法 src_method	man
拷贝数 entity_count	4

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B,C,D
原子数 atom_count	7504

TTLSCKVTSVEAITDTVYRVRIVPDAAFSFRAGQYLMVVMDERDKRPFSMASTPDEKGFIELHIGASEINLYAKAVMDRILKDHQIVVDIPHGEAWLRDDEERPMILIAGGTGFSYARSILLTALARNPNRDITIYWGGREEQHLYDLCELEALSLKHPGLQVVPVVEQPEAGWRGRTGTVLTAVLQDHGTLAEHDIYIAGRFEMAKIARDLFCSERNAREDRLFGDAFAFI

来源 Source

来源生物 organism	Escherichia coli
NCBI 分类编号 ncbi_taxonomy_id	562
宿主生物 host_organism	Escherichia coli

Entity 2 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 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	304

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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	d1qfja1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.43 — Reductase/isomerase/elongation factor common domain
超家族 Superfamily superfamily	b.43.4 — Riboflavin synthase domain-like
家族 Family family	b.43.4.2 — Ferredoxin reductase FAD-binding domain-like

结构域编号 domain_id	d1qfja2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.25 — Ferredoxin reductase-like, C-terminal NADP-linked domain
超家族 Superfamily superfamily	c.25.1 — Ferredoxin reductase-like, C-terminal NADP-linked domain
家族 Family family	c.25.1.1 — Reductases

结构域编号 domain_id	d1qfjb1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.43 — Reductase/isomerase/elongation factor common domain
超家族 Superfamily superfamily	b.43.4 — Riboflavin synthase domain-like
家族 Family family	b.43.4.2 — Ferredoxin reductase FAD-binding domain-like

结构域编号 domain_id	d1qfjb2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.25 — Ferredoxin reductase-like, C-terminal NADP-linked domain
超家族 Superfamily superfamily	c.25.1 — Ferredoxin reductase-like, C-terminal NADP-linked domain
家族 Family family	c.25.1.1 — Reductases

结构域编号 domain_id	d1qfjc1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.43 — Reductase/isomerase/elongation factor common domain
超家族 Superfamily superfamily	b.43.4 — Riboflavin synthase domain-like
家族 Family family	b.43.4.2 — Ferredoxin reductase FAD-binding domain-like

结构域编号 domain_id	d1qfjc2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.25 — Ferredoxin reductase-like, C-terminal NADP-linked domain
超家族 Superfamily superfamily	c.25.1 — Ferredoxin reductase-like, C-terminal NADP-linked domain
家族 Family family	c.25.1.1 — Reductases

结构域编号 domain_id	d1qfjd1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.43 — Reductase/isomerase/elongation factor common domain
超家族 Superfamily superfamily	b.43.4 — Riboflavin synthase domain-like
家族 Family family	b.43.4.2 — Ferredoxin reductase FAD-binding domain-like

结构域编号 domain_id	d1qfjd2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.25 — Ferredoxin reductase-like, C-terminal NADP-linked domain
超家族 Superfamily superfamily	c.25.1 — Ferredoxin reductase-like, C-terminal NADP-linked domain
家族 Family family	c.25.1.1 — Reductases

CATH v4.4 (8 domains)

结构域编号 domain_id	1qfjA01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	30 — Elongation Factor Tu (Ef-tu); domain 3
同源超家族 H-superfamily homologous superfamily	10 — Translation factors

结构域编号 domain_id	1qfjA02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	80 — Nucleotide-binding domain of ferredoxin-NADP reductase (FNR) module

结构域编号 domain_id	1qfjB01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	30 — Elongation Factor Tu (Ef-tu); domain 3
同源超家族 H-superfamily homologous superfamily	10 — Translation factors

结构域编号 domain_id	1qfjB02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	80 — Nucleotide-binding domain of ferredoxin-NADP reductase (FNR) module

结构域编号 domain_id	1qfjC01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	30 — Elongation Factor Tu (Ef-tu); domain 3
同源超家族 H-superfamily homologous superfamily	10 — Translation factors

结构域编号 domain_id	1qfjC02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	80 — Nucleotide-binding domain of ferredoxin-NADP reductase (FNR) module

结构域编号 domain_id	1qfjD01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	30 — Elongation Factor Tu (Ef-tu); domain 3
同源超家族 H-superfamily homologous superfamily	10 — Translation factors

结构域编号 domain_id	1qfjD02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	80 — Nucleotide-binding domain of ferredoxin-NADP reductase (FNR) module

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7. 引用文献 (1)

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晶胞边长 a length_a	51.200 Å
晶胞边长 b length_b	96.920 Å
晶胞边长 c length_c	210.410 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	2.200 Å
最低分辨率 resolution_low	20.000 Å
R 因子 r_factor	0.2390
R_work r_work	0.2390
R_free r_free	0.2900

fit	/app/data/saxs_computation/qf/1qfj/1qfj.fit
pddf	/app/data/pr_computation/qf/1qfj/1qfj.pr.out
profile	/app/data/saxs_computation/qf/1qfj/1qfj.dat