2ckf

Crystal Structure of the Terminal Component of the PAH-hydroxylating Dioxygenase from Sphingomonas sp CHY-1

Method: X-RAY DIFFRACTION D_max: 109.2 Å Quality: EXCELLENT

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	2ckf
沉积日期 deposition_date	2006-04-18
结构标题 title	Crystal Structure of the Terminal Component of the PAH-hydroxylating Dioxygenase from Sphingomonas sp CHY-1
关键词 keywords	;RIESKE NON HEME IRON DIOXYGENASE, PYRENE DIOXYGENASE, RING-HYDROXYLATING DIOXYGENASE, HIGH-MOLECULAR-WEIGHT POLYCYCLIC AROMATIC HYDROCARBONS, 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	36.39 Å
回转半径 Rg (电子) rg_electron	35.39 Å
零角强度 I(0) i0	687481000.00
分子量 molecular_weight	208310.0 kDa
排除体积 excluded_volume	257670 Å³
包络体积 envelope_volume	310290 Å³
水化壳体积 shell_volume	68439 Å³
包络直径 envelope_diameter	117.4 Å
壳层 Rg shell_rg	45.01 Å
包络 Rg envelope_rg	35.25 Å
形状 Rg shape_rg	35.42 Å
总 Rg total_rg	35.85 Å
总原子数 total_atoms	14692
残基数 n_residues	1816
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	109.2 Å
Rg (实空间) rg_real	36.12 Å
Rg 误差 (实空间) rg_real_error	0.52 Å
I(0) (实空间) i0_real	6.8750e+08
I(0) 误差 (实空间) i0_real_error	1.0690e+07
Rg (倒空间) rg_reciprocal	36.29 Å
I(0) (倒空间) i0_reciprocal	687600000.0000
解质量估计 total_estimate	0.9029
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	48.2 Å
偏度 Skewness skewness	0.054
峰度 Kurtosis kurtosis	-0.584
角度范围 angular_range	— – 0.2150 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	172200000.0000
实空间数据点数 n_real_points	44
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.945; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.973; Smooth: 0.926

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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 (5)

Entity 1 polymer

描述 description	RING-HYDROXYLATING DIOXYGENASE ALPHA SUBUNIT
分子量 formula_weight	50847.6 kDa
来源方法 src_method	man
拷贝数 entity_count	3

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,C,E
原子数 atom_count	15833

MSGDTTLVDTVNASQSRQVFWDRDVYDLEIERIFSRAWLMLGHKSLLPKPGDFITTYMAEDKIILSHQSDGTFRAFINSCTHRGNQICHADSGNAKAFVCNYHGWVYGQDGSLVDVPLESRCYHNKLDKQELAAKSVRVETYKGFIFGCHDPEAPSLEDYLGEFRFYLDTIWEGGGAGLELLGPPMKSLLHCNWKVPVENFVGDGYHVGWTHAAALGQIGGPLAGLAGNRADIPFDDLGLQFTTRHGHGFGVIDNAAAAIHRKGDGWNKYLEDTRGEVRRKFGADRERLYVGHWNGAIFPNCSFLYGTNTFKIWHPRGPHEIEVWTYTMVPSDADPATKSAIQREATRTFGTAGTLESDDGENMSSATYVNRGVITRDGMMNSTMGVGYEGPHPVYPGIVGISFIGETSYRGFYRFWKEMIDAPDWASVKANDDNWDSVFTNRNFWNEKLNAAE

来源 Source

来源生物 organism	SPHINGOMONAS SP.
NCBI 分类编号 ncbi_taxonomy_id	279135
宿主生物 host_organism	PSEUDOMONAS PUTIDA

Entity 2 polymer

描述 description	RING-HYDROXYLATING DIOXYGENASE BETA SUBUNIT
分子量 formula_weight	20833.4 kDa
来源方法 src_method	man
拷贝数 entity_count	3

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	B,D,F

MSTEQVPVTPDVHYAVEAHYRAEVRLLQTGQYREWLHGMVAEDIHYWMPIYEQRFVRDRRPDPTPDDAAIYNDDFEELKQRVERLYSGQVWMEDPPSKIRYFVSNVEAFEAENGELDVLSNILVYRNRRQTEVTVHTLGREDKLRQDGNGFKVFRRKLILDARVTQDKNLYFFC

来源 Source

来源生物 organism	SPHINGOMONAS SP.
NCBI 分类编号 ncbi_taxonomy_id	279135
宿主生物 host_organism	PSEUDOMONAS PUTIDA

Entity 3 non-polymer

描述 description	FE2/S2 (INORGANIC) CLUSTER
分子量 formula_weight	175.8 kDa
来源方法 src_method	syn
拷贝数 entity_count	3

Entity 4 non-polymer

描述 description	FE (III) ION
分子量 formula_weight	55.8 kDa
来源方法 src_method	syn
拷贝数 entity_count	3

Entity 5 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	1096

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6. 折叠分类 (SCOP + CATH) 18 domains

SCOP 2.08 (9 domains)

结构域编号 domain_id	d2ckfa1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.33 — ISP domain
超家族 Superfamily superfamily	b.33.1 — ISP domain
家族 Family family	b.33.1.0 — automated matches

结构域编号 domain_id	d2ckfa2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.129 — TBP-like
超家族 Superfamily superfamily	d.129.3 — Bet v1-like
家族 Family family	d.129.3.0 — automated matches

结构域编号 domain_id	d2ckfb_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.17 — Cystatin-like
超家族 Superfamily superfamily	d.17.4 — NTF2-like
家族 Family family	d.17.4.0 — automated matches

结构域编号 domain_id	d2ckfc1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.33 — ISP domain
超家族 Superfamily superfamily	b.33.1 — ISP domain
家族 Family family	b.33.1.0 — automated matches

结构域编号 domain_id	d2ckfc2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.129 — TBP-like
超家族 Superfamily superfamily	d.129.3 — Bet v1-like
家族 Family family	d.129.3.0 — automated matches

结构域编号 domain_id	d2ckfd_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.17 — Cystatin-like
超家族 Superfamily superfamily	d.17.4 — NTF2-like
家族 Family family	d.17.4.0 — automated matches

结构域编号 domain_id	d2ckfe1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.33 — ISP domain
超家族 Superfamily superfamily	b.33.1 — ISP domain
家族 Family family	b.33.1.0 — automated matches

结构域编号 domain_id	d2ckfe2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.129 — TBP-like
超家族 Superfamily superfamily	d.129.3 — Bet v1-like
家族 Family family	d.129.3.0 — automated matches

结构域编号 domain_id	d2ckff_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.17 — Cystatin-like
超家族 Superfamily superfamily	d.17.4 — NTF2-like
家族 Family family	d.17.4.0 — automated matches

CATH v4.4 (9 domains)

结构域编号 domain_id	2ckfA01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	380 — Naphthalene 1,2-dioxygenase Alpha Subunit; Chain A, domain 1
同源超家族 H-superfamily homologous superfamily	10 — Naphthalene 1,2-dioxygenase Alpha Subunit; Chain A, domain 1

结构域编号 domain_id	2ckfA02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	102 — 3-layer Sandwich
拓扑 Topology topology	10 — Rieske Iron-sulfur Protein
同源超家族 H-superfamily homologous superfamily	10 — Rieske [2Fe-2S] iron-sulphur domain

结构域编号 domain_id	2ckfB00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	450 — Nuclear Transport Factor 2; Chain: A,
同源超家族 H-superfamily homologous superfamily	50 —

结构域编号 domain_id	2ckfC01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	380 — Naphthalene 1,2-dioxygenase Alpha Subunit; Chain A, domain 1
同源超家族 H-superfamily homologous superfamily	10 — Naphthalene 1,2-dioxygenase Alpha Subunit; Chain A, domain 1

结构域编号 domain_id	2ckfC02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	102 — 3-layer Sandwich
拓扑 Topology topology	10 — Rieske Iron-sulfur Protein
同源超家族 H-superfamily homologous superfamily	10 — Rieske [2Fe-2S] iron-sulphur domain

结构域编号 domain_id	2ckfD00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	450 — Nuclear Transport Factor 2; Chain: A,
同源超家族 H-superfamily homologous superfamily	50 —

结构域编号 domain_id	2ckfE01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	380 — Naphthalene 1,2-dioxygenase Alpha Subunit; Chain A, domain 1
同源超家族 H-superfamily homologous superfamily	10 — Naphthalene 1,2-dioxygenase Alpha Subunit; Chain A, domain 1

结构域编号 domain_id	2ckfE02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	102 — 3-layer Sandwich
拓扑 Topology topology	10 — Rieske Iron-sulfur Protein
同源超家族 H-superfamily homologous superfamily	10 — Rieske [2Fe-2S] iron-sulphur domain

结构域编号 domain_id	2ckfF00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	450 — Nuclear Transport Factor 2; Chain: A,
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	92.644 Å
晶胞边长 b length_b	112.730 Å
晶胞边长 c length_c	190.626 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	12

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	1.850 Å
最低分辨率 resolution_low	35.000 Å
R 因子 r_factor	0.1990
R_work r_work	0.1970
R_free r_free	0.2360

fit	/app/data/saxs_computation/ck/2ckf/2ckf.fit
pddf	/app/data/pr_computation/ck/2ckf/2ckf.pr.out
profile	/app/data/saxs_computation/ck/2ckf/2ckf.dat

Crystal Structure of the Terminal Component of the PAH-hydroxylating Dioxygenase from Sphingomonas sp CHY-1

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

5. 实体与聚合体信息 (5)

Entity 1 polymer

聚合体 Polymer

来源 Source

Entity 2 polymer

聚合体 Polymer

来源 Source

Entity 3 non-polymer

Entity 4 non-polymer

Entity 5 water

6. 折叠分类 (SCOP + CATH) 18 domains

SCOP 2.08 (9 domains)

CATH v4.4 (9 domains)

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)