1f1x

CRYSTAL STRUCTURE OF HOMOPROTOCATECHUATE 2,3-DIOXYGENASE FROM BREVIBACTERIUM FUSCUM

Method: X-RAY DIFFRACTION D_max: 105.0 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	1f1x
沉积日期 deposition_date	2000-05-20
结构标题 title	CRYSTAL STRUCTURE OF HOMOPROTOCATECHUATE 2,3-DIOXYGENASE FROM BREVIBACTERIUM FUSCUM
关键词 keywords	Dioxygenase, Extradiol, Iron, 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	33.03 Å
回转半径 Rg (电子) rg_electron	32.30 Å
零角强度 I(0) i0	345723000.00
分子量 molecular_weight	147480.0 kDa
排除体积 excluded_volume	183050 Å³
包络体积 envelope_volume	213120 Å³
水化壳体积 shell_volume	52774 Å³
包络直径 envelope_diameter	106.9 Å
壳层 Rg shell_rg	40.95 Å
包络 Rg envelope_rg	32.51 Å
形状 Rg shape_rg	32.27 Å
总 Rg total_rg	32.96 Å
总原子数 total_atoms	10424
残基数 n_residues	1276
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	105.0 Å
Rg (实空间) rg_real	32.87 Å
Rg 误差 (实空间) rg_real_error	0.53 Å
I(0) (实空间) i0_real	3.4570e+08
I(0) 误差 (实空间) i0_real_error	5.2460e+06
Rg (倒空间) rg_reciprocal	32.94 Å
I(0) (倒空间) i0_reciprocal	345700000.0000
解质量估计 total_estimate	0.8986
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	39.4 Å
偏度 Skewness skewness	0.225
峰度 Kurtosis kurtosis	-0.478
角度范围 angular_range	— – 0.2400 Å⁻¹
当前正则化参数 α current_alpha	0.0001
最高正则化参数 α highest_alpha	156700000.0000
实空间数据点数 n_real_points	49
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.908; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.997; Smooth: 0.956

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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	37161.5 kDa
EC 编号 ec_number	1.13.11.15
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	11541

MSNEIPKPVAPAPDILRCAYAELVVTDLAKSRNFYVDVLGLHVSYEDENQIYLRSFEEFIHHNLVLTKGPVAALKAMAFRVRTPEDVDKAEAYYQELGCRTERRKDGFVKGIGDALRVEDPLGFPYEFFFETTHVERLHMRYDLYSAGELVRLDHFNQVTPDVPRGRKYLEDLGFRVTEDIQDDEGTTYAAWMHRKGTVHDTALTGGNGPRLHHVAFSTHEKHNIIQICDKMGALRISDRIERGPGRHGVSNAFYLYILDPDNHRIEIYTQDYYTGDPDNPTITWNVHDNQRRDWWGNPVVPSWYTEASKVLDLDGNVQEII

来源 Source

来源生物 organism	Brevibacterium fuscum
NCBI 分类编号 ncbi_taxonomy_id	47914
宿主生物 host_organism	Escherichia coli

Entity 2 non-polymer

描述 description	HYDRATED FE
分子量 formula_weight	109.9 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	1093

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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	d1f1xa1
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	d1f1xa2
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	d1f1xb1
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	d1f1xb2
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	d1f1xc1
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	d1f1xc2
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	d1f1xd1
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	d1f1xd2
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 (8 domains)

结构域编号 domain_id	1f1xA01
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	1f1xA02
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	1f1xB01
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	1f1xB02
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	1f1xC01
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	1f1xC02
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	1f1xD01
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	1f1xD02
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 (3)

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晶胞边长 a length_a	157.100 Å
晶胞边长 b length_b	157.100 Å
晶胞边长 c length_c	121.300 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	32

空间群 space_group	I 41
空间群编号 int_tables_number	80
晶系 crystal_system	—

分辨率 resolution	1.600 Å
最低分辨率 resolution_low	30.000 Å
R 因子 r_factor	0.1680
R_work r_work	0.1680
R_free r_free	0.1950

fit	/app/data/saxs_computation/f1/1f1x/1f1x.fit
pddf	/app/data/pr_computation/f1/1f1x/1f1x.pr.out
profile	/app/data/saxs_computation/f1/1f1x/1f1x.dat