SAXSdb — 1f1r

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1f1r
沉积日期 deposition_date	2000-05-19
结构标题 title	CRYSTAL STRUCTURE OF HOMOPROTOCATECHUATE 2,3-DIOXYGENASE FROM ARTHROBACTER GLOBIFORMIS (NATIVE, NON-CRYO)
关键词 keywords	Dioxygenase, Extradiol, Manganese, Biodegradation, Aromatic, 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	25.87 Å
回转半径 Rg (电子) rg_electron	24.92 Å
零角强度 I(0) i0	91169500.00
分子量 molecular_weight	73500.0 kDa
排除体积 excluded_volume	91219 Å³
包络体积 envelope_volume	104290 Å³
水化壳体积 shell_volume	33681 Å³
包络直径 envelope_diameter	82.8 Å
壳层 Rg shell_rg	33.23 Å
包络 Rg envelope_rg	25.10 Å
形状 Rg shape_rg	24.90 Å
总 Rg total_rg	25.85 Å
总原子数 total_atoms	5196
残基数 n_residues	642
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	79.1 Å
Rg (实空间) rg_real	25.76 Å
Rg 误差 (实空间) rg_real_error	0.46 Å
I(0) (实空间) i0_real	9.1170e+07
I(0) 误差 (实空间) i0_real_error	1.2470e+06
Rg (倒空间) rg_reciprocal	25.79 Å
I(0) (倒空间) i0_reciprocal	91170000.0000
解质量估计 total_estimate	0.9055
解质量评级 solution_quality	EXCELLENT a EXCELLENT solution
P(r) 峰数 n_peaks	1
主峰位置 r_peak_primary	76.5 Å
偏度 Skewness skewness	0.226
峰度 Kurtosis kurtosis	-0.461
角度范围 angular_range	— – 0.3050 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	30070000.0000
实空间数据点数 n_real_points	62
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.930; Stabil: 0.998; Sysdev: 1.000; Positv: 1.000; Valcen: 0.992; Smooth: 0.991

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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	HOMOPROTOCATECHUATE 2,3-DIOXYGENASE
分子量 formula_weight	36992.2 kDa
EC 编号 ec_number	1.13.11.15
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	5547

MTNFVPTPSVPAPDIVRCAYMEIVVTDLAKSREFYVDVLGLHVTEEDENTIYLRSLEEFIHHNLVLRQGPIAAVAAFAYRVKSPAEVDAAEAYYKELGCRTERRKEGFTKGIGDSVRVEDPLGFPYEFFYETEHVERLTQRYDLYSAGELVRLDHFNQVTPDVPRGRAYLEDLGFRVSEDIKDSDGVTYAAWMHRKQTVHDTALTGGNGPRMHHVAFATHEKHNIIQICDKMGALRISDRIERGPGRHGVSNAFYLYILDPDGHRIEIYTQDYYTGDPDNPTITWDVHDNQRRDWWGNPVVPSWYTEASLVLDLDGNPQPVIV

来源 Source

来源生物 organism	Arthrobacter globiformis
NCBI 分类编号 ncbi_taxonomy_id	1665
宿主生物 host_organism	Escherichia coli

Entity 2 non-polymer

描述 description	MANGANESE (II) ION
分子量 formula_weight	54.9 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

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	351

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6. 折叠分类 (SCOP + CATH) 8 domains

SCOP 2.08 (4 domains)

结构域编号 domain_id	d1f1ra1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.32 — Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
超家族 Superfamily superfamily	d.32.1 — Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
家族 Family family	d.32.1.3 — Extradiol dioxygenases

结构域编号 domain_id	d1f1ra2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.32 — Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
超家族 Superfamily superfamily	d.32.1 — Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
家族 Family family	d.32.1.3 — Extradiol dioxygenases

结构域编号 domain_id	d1f1rb1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.32 — Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
超家族 Superfamily superfamily	d.32.1 — Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
家族 Family family	d.32.1.3 — Extradiol dioxygenases

结构域编号 domain_id	d1f1rb2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.32 — Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
超家族 Superfamily superfamily	d.32.1 — Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase
家族 Family family	d.32.1.3 — Extradiol dioxygenases

CATH v4.4 (4 domains)

结构域编号 domain_id	1f1rA01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	180 — 2,3-Dihydroxybiphenyl 1,2-Dioxygenase; domain 1
同源超家族 H-superfamily homologous superfamily	10 — 2,3-Dihydroxybiphenyl 1,2-Dioxygenase, domain 1

结构域编号 domain_id	1f1rA02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	180 — 2,3-Dihydroxybiphenyl 1,2-Dioxygenase; domain 1
同源超家族 H-superfamily homologous superfamily	10 — 2,3-Dihydroxybiphenyl 1,2-Dioxygenase, domain 1

结构域编号 domain_id	1f1rB01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	180 — 2,3-Dihydroxybiphenyl 1,2-Dioxygenase; domain 1
同源超家族 H-superfamily homologous superfamily	10 — 2,3-Dihydroxybiphenyl 1,2-Dioxygenase, domain 1

结构域编号 domain_id	1f1rB02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	180 — 2,3-Dihydroxybiphenyl 1,2-Dioxygenase; domain 1
同源超家族 H-superfamily homologous superfamily	10 — 2,3-Dihydroxybiphenyl 1,2-Dioxygenase, domain 1

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7. 引用文献 (5)

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晶胞边长 a length_a	138.440 Å
晶胞边长 b length_b	59.150 Å
晶胞边长 c length_c	102.800 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	118.26 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	8

空间群 space_group	C 1 2 1
空间群编号 int_tables_number	5
晶系 crystal_system	—

分辨率 resolution	1.800 Å
最低分辨率 resolution_low	20.000 Å
R 因子 r_factor	0.1560
R_work r_work	0.1560
R_free r_free	0.1870

fit	/app/data/saxs_computation/f1/1f1r/1f1r.fit
pddf	/app/data/pr_computation/f1/1f1r/1f1r.pr.out
profile	/app/data/saxs_computation/f1/1f1r/1f1r.dat

CRYSTAL STRUCTURE OF HOMOPROTOCATECHUATE 2,3-DIOXYGENASE FROM ARTHROBACTER GLOBIFORMIS (NATIVE, NON-CRYO)

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