SAXSdb — 2fel

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	2fel
沉积日期 deposition_date	2005-12-16
结构标题 title	3-carboxy-cis,cis-muconate lactonizing enzyme from Agrobacterium radiobacter S2
关键词 keywords	biodegradation, sulphonic acids, 3-sulphomuconate, cycloisomerase, Agrobacterium radiobacter S2, ISOMERASE; ISOMERASE
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	52.75 Å
回转半径 Rg (电子) rg_electron	52.18 Å
零角强度 I(0) i0	2714610000.00
分子量 molecular_weight	433240.0 kDa
排除体积 excluded_volume	541010 Å³
包络体积 envelope_volume	698040 Å³
水化壳体积 shell_volume	107850 Å³
包络直径 envelope_diameter	185.7 Å
壳层 Rg shell_rg	59.03 Å
包络 Rg envelope_rg	51.23 Å
形状 Rg shape_rg	52.19 Å
总 Rg total_rg	52.33 Å
总原子数 total_atoms	30455
残基数 n_residues	4053
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	174.6 Å
Rg (实空间) rg_real	52.61 Å
Rg 误差 (实空间) rg_real_error	1.33 Å
I(0) (实空间) i0_real	2.7150e+09
I(0) 误差 (实空间) i0_real_error	5.2590e+07
Rg (倒空间) rg_reciprocal	52.86 Å
I(0) (倒空间) i0_reciprocal	2716000000.0000
解质量估计 total_estimate	0.8876
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	69.8 Å
偏度 Skewness skewness	0.171
峰度 Kurtosis kurtosis	-0.533
角度范围 angular_range	— – 0.1500 Å⁻¹
当前正则化参数 α current_alpha	0.0001
最高正则化参数 α highest_alpha	407300000.0000
实空间数据点数 n_real_points	31
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.890; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.982; Smooth: 0.883

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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 (4)

Entity 1 polymer

描述 description	3-carboxy-cis,cis-muconate lactonizing enzyme
分子量 formula_weight	38387.4 kDa
来源方法 src_method	man
拷贝数 entity_count	12

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B,D,C,E,F,G,H,I,J,L,K
原子数 atom_count	31917

MSLSPFEHPFLSGLFGDSEIIELFSAKADIDAMIRFETALAQAEAEASIFADDEAEAIVSGLSEFAADMSALRHGVAKDGVVVPELIRQMRAAVAGQAADKVHFGATSQDVIDTSLMLRLKMAAEIIATRLGHLIDTLGDLASRDGHKPLTGYTRMQAAIGITVADRAAGWIAPLERHLLRLETFAQNGFALQFGGAAGTLEKLGDNAGAVRADLAKRLGLADRPQWHNQRDGIAEFANLLSLVTGTLGKFGQDIALMAEIGSEIRLSGGGGSSAMPHKQNPVNAETLVTLARFNAVQISALHQSLVQEQERSGAGWMLEWLTLPQMVTATGTSLLVAERLAAQIDRLGADESHHHHHH

来源 Source

来源生物 organism	Agrobacterium tumefaciens
NCBI 分类编号 ncbi_taxonomy_id	358
宿主生物 host_organism	Escherichia coli

Entity 2 non-polymer

描述 description	CHLORIDE ION
分子量 formula_weight	35.5 kDa
来源方法 src_method	syn
拷贝数 entity_count	11

Entity 3 non-polymer

描述 description	SULFATE ION
分子量 formula_weight	96.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	12

Entity 4 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	1252

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6. 折叠分类 (SCOP + CATH) 12 domains

CATH v4.4 (12 domains)

结构域编号 domain_id	2felA00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	200 — Fumarase C; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Fumarase/aspartase (Central domain)

结构域编号 domain_id	2felB00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	200 — Fumarase C; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Fumarase/aspartase (Central domain)

结构域编号 domain_id	2felC00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	200 — Fumarase C; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Fumarase/aspartase (Central domain)

结构域编号 domain_id	2felD00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	200 — Fumarase C; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Fumarase/aspartase (Central domain)

结构域编号 domain_id	2felE00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	200 — Fumarase C; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Fumarase/aspartase (Central domain)

结构域编号 domain_id	2felF00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	200 — Fumarase C; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Fumarase/aspartase (Central domain)

结构域编号 domain_id	2felG00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	200 — Fumarase C; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Fumarase/aspartase (Central domain)

结构域编号 domain_id	2felH00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	200 — Fumarase C; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Fumarase/aspartase (Central domain)

结构域编号 domain_id	2felI00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	200 — Fumarase C; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Fumarase/aspartase (Central domain)

结构域编号 domain_id	2felJ00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	200 — Fumarase C; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Fumarase/aspartase (Central domain)

结构域编号 domain_id	2felK00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	200 — Fumarase C; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Fumarase/aspartase (Central domain)

结构域编号 domain_id	2felL00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	200 — Fumarase C; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Fumarase/aspartase (Central domain)

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7. 引用文献 (1)

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晶胞边长 a length_a	90.860 Å
晶胞边长 b length_b	208.510 Å
晶胞边长 c length_c	123.930 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	108.35 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	24

空间群 space_group	P 1 21 1
空间群编号 int_tables_number	4
晶系 crystal_system	—

分辨率 resolution	2.200 Å
最低分辨率 resolution_low	19.960 Å
R 因子 r_factor	0.1903
R_work r_work	0.1880
R_free r_free	0.2357

fit	/app/data/saxs_computation/fe/2fel/2fel.fit
pddf	/app/data/pr_computation/fe/2fel/2fel.pr.out
profile	/app/data/saxs_computation/fe/2fel/2fel.dat

3-carboxy-cis,cis-muconate lactonizing enzyme from Agrobacterium radiobacter S2

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