2f5v

Reaction geometry and thermostability mutant of pyranose 2-oxidase from the white-rot fungus Peniophora sp.

Method: X-RAY DIFFRACTION D_max: 94.1 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	2f5v
沉积日期 deposition_date	2005-11-28
结构标题 title	Reaction geometry and thermostability mutant of pyranose 2-oxidase from the white-rot fungus Peniophora sp.
关键词 keywords	Flavoprotein, Rossmann-fold, PHBH-fold, GMC oxidoreductase, glutathion-reductase related fold, tetramer, D2, 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	26.34 Å
回转半径 Rg (电子) rg_electron	25.70 Å
零角强度 I(0) i0	73820400.00
分子量 molecular_weight	65874.0 kDa
排除体积 excluded_volume	81735 Å³
包络体积 envelope_volume	98497 Å³
水化壳体积 shell_volume	31878 Å³
包络直径 envelope_diameter	96.1 Å
壳层 Rg shell_rg	32.92 Å
包络 Rg envelope_rg	26.49 Å
形状 Rg shape_rg	25.69 Å
总 Rg total_rg	26.45 Å
总原子数 total_atoms	4634
残基数 n_residues	577
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	94.1 Å
Rg (实空间) rg_real	26.38 Å
Rg 误差 (实空间) rg_real_error	0.98 Å
I(0) (实空间) i0_real	7.3820e+07
I(0) 误差 (实空间) i0_real_error	1.3020e+06
Rg (倒空间) rg_reciprocal	26.37 Å
I(0) (倒空间) i0_reciprocal	73820000.0000
解质量估计 total_estimate	0.7639
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	29.8 Å
偏度 Skewness skewness	0.448
峰度 Kurtosis kurtosis	-0.159
角度范围 angular_range	— – 0.3000 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	18240000.0000
实空间数据点数 n_real_points	61
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.669; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.923; 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 (6)

Entity 1 polymer

描述 description	Pyranose 2-oxidase
分子量 formula_weight	66512.6 kDa
EC 编号 ec_number	1.1.3.10
来源方法 src_method	man
拷贝数 entity_count	1

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A
原子数 atom_count	5434

SLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLAEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPTNPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ

来源 Source

来源生物 organism	Peniophora sp. SG
NCBI 分类编号 ncbi_taxonomy_id	204723
宿主生物 host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

描述 description	beta-D-arabino-hexopyranos-2-ulose
分子量 formula_weight	178.1 kDa
来源方法 src_method	man
拷贝数 entity_count	1

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	1

Entity 4 non-polymer

描述 description	TETRAETHYLENE GLYCOL
分子量 formula_weight	194.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 5 non-polymer

描述 description	DI(HYDROXYETHYL)ETHER
分子量 formula_weight	106.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

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	800

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6. 折叠分类 (SCOP + CATH) 3 domains

SCOP 2.08 (2 domains)

结构域编号 domain_id	d2f5va1
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.3.1.2 — FAD-linked reductases, N-terminal domain

结构域编号 domain_id	d2f5va2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.16 — FAD-linked reductases, C-terminal domain
超家族 Superfamily superfamily	d.16.1 — FAD-linked reductases, C-terminal domain
家族 Family family	d.16.1.1 — GMC oxidoreductases

CATH v4.4 (1 domains)

结构域编号 domain_id	2f5vA02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	1920 — Phage tail proteins - 2 layer sandwich fold
同源超家族 H-superfamily homologous superfamily	50 —

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7. 引用文献 (1)

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晶胞边长 a length_a	102.195 Å
晶胞边长 b length_b	102.195 Å
晶胞边长 c length_c	119.856 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 42 21 2
空间群编号 int_tables_number	94
晶系 crystal_system	—

分辨率 resolution	1.410 Å
最低分辨率 resolution_low	62.000 Å
R 因子 r_factor	0.1490
R_work r_work	0.1490
R_free r_free	0.1780

fit	/app/data/saxs_computation/f5/2f5v/2f5v.fit
pddf	/app/data/pr_computation/f5/2f5v/2f5v.pr.out
profile	/app/data/saxs_computation/f5/2f5v/2f5v.dat