SAXSdb — 1qe6

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1qe6
沉积日期 deposition_date	1999-07-13
结构标题 title	INTERLEUKIN-8 WITH AN ADDED DISULFIDE BETWEEN RESIDUES 5 AND 33 (L5C/H33C)
关键词 keywords	INTERCRINE ALPHA FAMILY, IMMUNE SYSTEM; IMMUNE SYSTEM
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	24.16 Å
回转半径 Rg (电子) rg_electron	23.49 Å
零角强度 I(0) i0	19137300.00
分子量 molecular_weight	32650.0 kDa
排除体积 excluded_volume	40768 Å³
包络体积 envelope_volume	52577 Å³
水化壳体积 shell_volume	19588 Å³
包络直径 envelope_diameter	83.8 Å
壳层 Rg shell_rg	29.09 Å
包络 Rg envelope_rg	23.33 Å
形状 Rg shape_rg	23.45 Å
总 Rg total_rg	24.35 Å
总原子数 total_atoms	2273
残基数 n_residues	278
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	80.2 Å
Rg (实空间) rg_real	24.30 Å
Rg 误差 (实空间) rg_real_error	0.61 Å
I(0) (实空间) i0_real	1.9140e+07
I(0) 误差 (实空间) i0_real_error	2.8810e+05
Rg (倒空间) rg_reciprocal	24.27 Å
I(0) (倒空间) i0_reciprocal	19140000.0000
解质量估计 total_estimate	0.8663
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	1
主峰位置 r_peak_primary	23.8 Å
偏度 Skewness skewness	0.449
峰度 Kurtosis kurtosis	-0.448
角度范围 angular_range	— – 0.3300 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	3974000.0000
实空间数据点数 n_real_points	65
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.809; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.859; Smooth: 0.972

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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	INTERLEUKIN-8 VARIANT
分子量 formula_weight	8356.8 kDa
突变 mutation	L5C, H33C
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	2510

SAKECRCQCIKTYSKPFHPKFIKELRVIESGPCCANTEIIVKLSDGRELCLDPKENWVQRVVEKFLKRAENS

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	human
NCBI 分类编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Escherichia coli

Entity 2 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	3

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	231

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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	d1qe6a_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.9 — IL8-like
超家族 Superfamily superfamily	d.9.1 — Interleukin 8-like chemokines
家族 Family family	d.9.1.1 — Interleukin 8-like chemokines

结构域编号 domain_id	d1qe6b_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.9 — IL8-like
超家族 Superfamily superfamily	d.9.1 — Interleukin 8-like chemokines
家族 Family family	d.9.1.1 — Interleukin 8-like chemokines

结构域编号 domain_id	d1qe6c_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.9 — IL8-like
超家族 Superfamily superfamily	d.9.1 — Interleukin 8-like chemokines
家族 Family family	d.9.1.1 — Interleukin 8-like chemokines

结构域编号 domain_id	d1qe6d_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.9 — IL8-like
超家族 Superfamily superfamily	d.9.1 — Interleukin 8-like chemokines
家族 Family family	d.9.1.1 — Interleukin 8-like chemokines

CATH v4.4 (4 domains)

结构域编号 domain_id	1qe6A00
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	40 —

结构域编号 domain_id	1qe6B00
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	40 —

结构域编号 domain_id	1qe6C00
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	40 —

结构域编号 domain_id	1qe6D00
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	40 —

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7. 引用文献 (3)

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晶胞边长 a length_a	37.540 Å
晶胞边长 b length_b	71.770 Å
晶胞边长 c length_c	57.860 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	90.46 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	8

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	2.350 Å
最低分辨率 resolution_low	20.000 Å
R 因子 r_factor	0.2080
R_work r_work	0.2080
R_free r_free	0.2780

fit	/app/data/saxs_computation/qe/1qe6/1qe6.fit
pddf	/app/data/pr_computation/qe/1qe6/1qe6.pr.out
profile	/app/data/saxs_computation/qe/1qe6/1qe6.dat

INTERLEUKIN-8 WITH AN ADDED DISULFIDE BETWEEN RESIDUES 5 AND 33 (L5C/H33C)

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 (3)

Entity 1 polymer

聚合体 Polymer

来源 Source

Entity 2 non-polymer

Entity 3 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 (3)

8. 文件与曲线 (10)

Files (7)

Curves (3)