2ch4

Complex between Bacterial Chemotaxis histidine kinase CheA domains P4 and P5 and receptor-adaptor protein CheW

Method: X-RAY DIFFRACTION D_max: 112.3 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	2ch4
沉积日期 deposition_date	2006-03-10
结构标题 title	Complex between Bacterial Chemotaxis histidine kinase CheA domains P4 and P5 and receptor-adaptor protein CheW
关键词 keywords	;TRANSFERASE/CHEMOTAXIS, CHEMOTAXIS, PROTEIN-PROTEIN COMPLEX, SIGNAL TRANSDUCTION, HISTIDINE KINASE, SENSORY TRANSDUCTION, PHOSPHORYLATION, TRANSFERASE, TRANSFERASE-CHEMOTAXIS complex ;; TRANSFERASE/CHEMOTAXIS
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	35.13 Å
回转半径 Rg (电子) rg_electron	34.40 Å
零角强度 I(0) i0	151132000.00
分子量 molecular_weight	101240.0 kDa
排除体积 excluded_volume	128350 Å³
包络体积 envelope_volume	171880 Å³
水化壳体积 shell_volume	42515 Å³
包络直径 envelope_diameter	120.5 Å
壳层 Rg shell_rg	39.83 Å
包络 Rg envelope_rg	34.34 Å
形状 Rg shape_rg	34.39 Å
总 Rg total_rg	34.86 Å
总原子数 total_atoms	7117
残基数 n_residues	904
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	112.3 Å
Rg (实空间) rg_real	35.12 Å
Rg 误差 (实空间) rg_real_error	0.85 Å
I(0) (实空间) i0_real	1.5110e+08
I(0) 误差 (实空间) i0_real_error	2.5090e+06
Rg (倒空间) rg_reciprocal	35.13 Å
I(0) (倒空间) i0_reciprocal	151100000.0000
解质量估计 total_estimate	0.8899
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	44.9 Å
偏度 Skewness skewness	0.317
峰度 Kurtosis kurtosis	-0.323
角度范围 angular_range	— – 0.2250 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	26790000.0000
实空间数据点数 n_real_points	46
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.924; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.793

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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	CHEMOTAXIS PROTEIN CHEA
分子量 formula_weight	35551.1 kDa
EC 编号 ec_number	2.7.3.-
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	7130

GSHMVPISFVFNRFPRMVRDLAKKMNKEVNFIMRGEDTELDRTFVEEIGEPLLHLLRNAIDHGIEPKEERIAKGKPPIGTLILSARHEGNNVVIEVEDDGRGIDKEKIIRKAIEKGLIDESKAATLSDQEILNFLFVPGFSTKEKVSEVSGRGVGMDVVKNVVESLNGSISIESEKDKGTKVTIRLPLTLAIIQALLVKVNNLVYAIPIANIDTILSISKEDIQRVQDRDVIVIRGEVIPVYRLWEVLQIEHKEELEEMEAVIVRVGNRKYGIVVDDLLGQDDIVIKSLGKVFSEVKEFSGAAILGDGSIALIINVSGIV

来源 Source

来源生物 organism	THERMOTOGA MARITIMA
NCBI 分类编号 ncbi_taxonomy_id	2336
宿主生物 host_organism	ESCHERICHIA COLI

Entity 2 polymer

描述 description	CHEMOTAXIS PROTEIN CHEW
分子量 formula_weight	16977.8 kDa
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	W,Y

MKTLADALKEFEVLSFEIDEQALAFDVDNIEMVIEKSDITPVPKSRHFVEGVINLRGRIIPVVNLAKILGISFDEQKMKSIIVARTKDVEVGFLVDRVLGVLRITENQLDLTNVSDKFGKKSKGLVKTDGRLIIYLDIDKIIEEITVKEGV

来源 Source

来源生物 organism	THERMOTOGA MARITIMA
NCBI 分类编号 ncbi_taxonomy_id	2336
宿主生物 host_organism	ESCHERICHIA COLI

Entity 3 non-polymer

描述 description	PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
分子量 formula_weight	506.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

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	13

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6. 折叠分类 (SCOP + CATH) 18 domains

SCOP 2.08 (8 domains)

结构域编号 domain_id	d2ch4a1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.40 — OB-fold
超家族 Superfamily superfamily	b.40.7 — CheW-like
家族 Family family	b.40.7.1 — CheW-like

结构域编号 domain_id	d2ch4a2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.122 — ATPase domain of HSP90 chaperone/DNA topoisomerase II/histidine kinase
超家族 Superfamily superfamily	d.122.1 — ATPase domain of HSP90 chaperone/DNA topoisomerase II/histidine kinase
家族 Family family	d.122.1.3 — Histidine kinase

结构域编号 domain_id	d2ch4a3
类 Class class	l — Artifacts
折叠类型 Fold fold	l.1 — Tags
超家族 Superfamily superfamily	l.1.1 — Tags
家族 Family family	l.1.1.1 — Tags

结构域编号 domain_id	d2ch4b1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.40 — OB-fold
超家族 Superfamily superfamily	b.40.7 — CheW-like
家族 Family family	b.40.7.1 — CheW-like

结构域编号 domain_id	d2ch4b2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.122 — ATPase domain of HSP90 chaperone/DNA topoisomerase II/histidine kinase
超家族 Superfamily superfamily	d.122.1 — ATPase domain of HSP90 chaperone/DNA topoisomerase II/histidine kinase
家族 Family family	d.122.1.3 — Histidine kinase

结构域编号 domain_id	d2ch4b3
类 Class class	l — Artifacts
折叠类型 Fold fold	l.1 — Tags
超家族 Superfamily superfamily	l.1.1 — Tags
家族 Family family	l.1.1.1 — Tags

结构域编号 domain_id	d2ch4w1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.40 — OB-fold
超家族 Superfamily superfamily	b.40.7 — CheW-like
家族 Family family	b.40.7.1 — CheW-like

结构域编号 domain_id	d2ch4y1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.40 — OB-fold
超家族 Superfamily superfamily	b.40.7 — CheW-like
家族 Family family	b.40.7.1 — CheW-like

CATH v4.4 (10 domains)

结构域编号 domain_id	2ch4A01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	565 — Heat Shock Protein 90
同源超家族 H-superfamily homologous superfamily	10 — Histidine kinase-like ATPase, C-terminal domain

结构域编号 domain_id	2ch4A02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	30 — Roll
拓扑 Topology topology	30 — SH3 type barrels.
同源超家族 H-superfamily homologous superfamily	40 — SH3 Domains

结构域编号 domain_id	2ch4A03
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P)
同源超家族 H-superfamily homologous superfamily	180 — CheA-289, Domain 4

结构域编号 domain_id	2ch4B01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	565 — Heat Shock Protein 90
同源超家族 H-superfamily homologous superfamily	10 — Histidine kinase-like ATPase, C-terminal domain

结构域编号 domain_id	2ch4B02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	30 — Roll
拓扑 Topology topology	30 — SH3 type barrels.
同源超家族 H-superfamily homologous superfamily	40 — SH3 Domains

结构域编号 domain_id	2ch4B03
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P)
同源超家族 H-superfamily homologous superfamily	180 — CheA-289, Domain 4

结构域编号 domain_id	2ch4W01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	30 — Roll
拓扑 Topology topology	30 — SH3 type barrels.
同源超家族 H-superfamily homologous superfamily	40 — SH3 Domains

结构域编号 domain_id	2ch4W02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P)
同源超家族 H-superfamily homologous superfamily	180 — CheA-289, Domain 4

结构域编号 domain_id	2ch4Y01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	30 — Roll
拓扑 Topology topology	30 — SH3 type barrels.
同源超家族 H-superfamily homologous superfamily	40 — SH3 Domains

结构域编号 domain_id	2ch4Y02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P)
同源超家族 H-superfamily homologous superfamily	180 — CheA-289, Domain 4

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7. 引用文献 (1)

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晶胞边长 a length_a	136.600 Å
晶胞边长 b length_b	136.600 Å
晶胞边长 c length_c	231.300 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	16

空间群 space_group	P 41 21 2
空间群编号 int_tables_number	92
晶系 crystal_system	—

分辨率 resolution	3.500 Å
最低分辨率 resolution_low	30.000 Å
R 因子 r_factor	0.2550
R_work r_work	0.2550
R_free r_free	0.2950

fit	/app/data/saxs_computation/ch/2ch4/2ch4.fit
pddf	/app/data/pr_computation/ch/2ch4/2ch4.pr.out
profile	/app/data/saxs_computation/ch/2ch4/2ch4.dat

Complex between Bacterial Chemotaxis histidine kinase CheA domains P4 and P5 and receptor-adaptor protein CheW

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 (4)

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 water

6. 折叠分类 (SCOP + CATH) 18 domains

SCOP 2.08 (8 domains)

CATH v4.4 (10 domains)

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)