SAXSdb — 1ffw

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1ffw
沉积日期 deposition_date	2000-07-26
结构标题 title	CHEY-BINDING DOMAIN OF CHEA IN COMPLEX WITH CHEY WITH A BOUND IMIDO DIPHOSPHATE
关键词 keywords	doubly wound (beta/alpha)5 fold, TRANSFERASE-SIGNALING PROTEIN COMPLEX; TRANSFERASE/SIGNALING PROTEIN
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	26.01 Å
回转半径 Rg (电子) rg_electron	25.08 Å
零角强度 I(0) i0	29749000.00
分子量 molecular_weight	42772.0 kDa
排除体积 excluded_volume	53921 Å³
包络体积 envelope_volume	67282 Å³
水化壳体积 shell_volume	22816 Å³
包络直径 envelope_diameter	84.6 Å
壳层 Rg shell_rg	31.51 Å
包络 Rg envelope_rg	24.76 Å
形状 Rg shape_rg	25.08 Å
总 Rg total_rg	25.85 Å
总原子数 total_atoms	2993
残基数 n_residues	392
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	81.9 Å
Rg (实空间) rg_real	25.98 Å
Rg 误差 (实空间) rg_real_error	0.58 Å
I(0) (实空间) i0_real	2.9750e+07
I(0) 误差 (实空间) i0_real_error	4.6920e+05
Rg (倒空间) rg_reciprocal	25.99 Å
I(0) (倒空间) i0_reciprocal	29750000.0000
解质量估计 total_estimate	0.9025
解质量评级 solution_quality	EXCELLENT a EXCELLENT solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	25.5 Å
偏度 Skewness skewness	0.220
峰度 Kurtosis kurtosis	-0.601
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	7756000.0000
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: 0.947; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.982; Smooth: 0.907

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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	CHEMOTAXIS PROTEIN CHEY
分子量 formula_weight	13981.1 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	A,C
原子数 atom_count	3158

ADKELKFLVVDDFSTMRRIVRNLLKELGFNNVEEAEDGVDALNKLQAGGYGFVISDWNMPNMDGLELLKTIRADGAMSALPVLMVTAEAKKENIIAAAQAGASGYVVKPFTAATLEEKLNKIFEKLGM

来源 Source

来源生物 organism	Escherichia coli
NCBI 分类编号 ncbi_taxonomy_id	562
宿主生物 host_organism	Escherichia coli

Entity 2 polymer

描述 description	CHEMOTAXIS PROTEIN CHEA
分子量 formula_weight	14479.3 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	B,D

RQLALEAKGETPSAVTRLSVVAKSEPQDEQSRSQSARRIILSRLKAGEVDLLEEELGHLTTLTDVVKGADSLSAILPGDIAEDDITAVLCFVIEADQITFETVEVSPKISTPPVLKLAAEQAPTGRVEREKTTR

来源 Source

来源生物 organism	Escherichia coli
NCBI 分类编号 ncbi_taxonomy_id	562
宿主生物 host_organism	Escherichia coli

Entity 3 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 4 non-polymer

描述 description	IMIDO DIPHOSPHATE
分子量 formula_weight	175.0 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

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	165

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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	d1ffwa_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.23 — Flavodoxin-like
超家族 Superfamily superfamily	c.23.1 — CheY-like
家族 Family family	c.23.1.1 — CheY-related

结构域编号 domain_id	d1ffwb_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.58 — Ferredoxin-like
超家族 Superfamily superfamily	d.58.24 — CheY-binding domain of CheA
家族 Family family	d.58.24.1 — CheY-binding domain of CheA

结构域编号 domain_id	d1ffwc_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.23 — Flavodoxin-like
超家族 Superfamily superfamily	c.23.1 — CheY-like
家族 Family family	c.23.1.1 — CheY-related

结构域编号 domain_id	d1ffwd_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.58 — Ferredoxin-like
超家族 Superfamily superfamily	d.58.24 — CheY-binding domain of CheA
家族 Family family	d.58.24.1 — CheY-binding domain of CheA

CATH v4.4 (4 domains)

结构域编号 domain_id	1ffwA00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	2300 — Response regulator

结构域编号 domain_id	1ffwB00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	70 — Alpha-Beta Plaits
同源超家族 H-superfamily homologous superfamily	400 — CheY-binding domain of CheA

结构域编号 domain_id	1ffwC00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	2300 — Response regulator

结构域编号 domain_id	1ffwD00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	70 — Alpha-Beta Plaits
同源超家族 H-superfamily homologous superfamily	400 — CheY-binding domain of CheA

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7. 引用文献 (2)

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晶胞边长 a length_a	159.300 Å
晶胞边长 b length_b	53.400 Å
晶胞边长 c length_c	77.800 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	8

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	2.700 Å
最低分辨率 resolution_low	15.000 Å
R 因子 r_factor	0.2160
R_work r_work	0.2130
R_free r_free	0.2730

fit	/app/data/saxs_computation/ff/1ffw/1ffw.fit
pddf	/app/data/pr_computation/ff/1ffw/1ffw.pr.out
profile	/app/data/saxs_computation/ff/1ffw/1ffw.dat

CHEY-BINDING DOMAIN OF CHEA IN COMPLEX WITH CHEY WITH A BOUND IMIDO DIPHOSPHATE

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) 8 domains

SCOP 2.08 (4 domains)

CATH v4.4 (4 domains)

7. 引用文献 (2)

8. 文件与曲线 (10)

Files (7)

Curves (3)