SAXSdb — 2hap

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	2hap
沉积日期 deposition_date	1998-09-17
结构标题 title	;STRUCTURE OF A HAP1-18/DNA COMPLEX REVEALS THAT PROTEIN/DNA INTERACTIONS CAN HAVE DIRECT ALLOSTERIC EFFECTS ON TRANSCRIPTIONAL ACTIVATION ;
关键词 keywords	COMPLEX TRANSCRIPTION FACTOR-DNA, ASYMMETRY, TRANSCRIPTIONAL ACTIVATION, HYPERACTIVE MUTANT, GENE REGULATION-DNA COMPLEX; GENE REGULATION/DNA
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	23.22 Å
回转半径 Rg (电子) rg_electron	23.11 Å
零角强度 I(0) i0	26621700.00
分子量 molecular_weight	30664.0 kDa
排除体积 excluded_volume	34587 Å³
包络体积 envelope_volume	46074 Å³
水化壳体积 shell_volume	18187 Å³
包络直径 envelope_diameter	84.7 Å
壳层 Rg shell_rg	27.93 Å
包络 Rg envelope_rg	23.57 Å
形状 Rg shape_rg	23.12 Å
总 Rg total_rg	23.61 Å
总原子数 total_atoms	2074
残基数 n_residues	191
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	78.0 Å
Rg (实空间) rg_real	23.34 Å
Rg 误差 (实空间) rg_real_error	0.57 Å
I(0) (实空间) i0_real	2.6620e+07
I(0) 误差 (实空间) i0_real_error	3.6190e+05
Rg (倒空间) rg_reciprocal	23.31 Å
I(0) (倒空间) i0_reciprocal	26620000.0000
解质量估计 total_estimate	0.8792
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	24.0 Å
偏度 Skewness skewness	0.401
峰度 Kurtosis kurtosis	-0.466
角度范围 angular_range	— – 0.3400 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	1335000.0000
实空间数据点数 n_real_points	66
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.886; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.840; Smooth: 0.929

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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	;DNA (5'-D(APCPGPCPTPAPTPTPAPTPCPGPCPTPAPTPTPAPGPT)-3') ;
分子量 formula_weight	6099.0 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

聚合体 Polymer

聚合体类型 type	polydeoxyribonucleotide
链编号 strand_id	A
原子数 atom_count	2148

ACGCTATTATCGCTATTAGT

Entity 2 polymer

描述 description	;DNA (5'-D(APCPTPAPAPTPAPGPCPGPAPTPAPAPTPAPGPCPGPT)-3') ;
分子量 formula_weight	6166.0 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

聚合体 Polymer

聚合体类型 type	polydeoxyribonucleotide
链编号 strand_id	B

ACTAATAGCGATAATAGCGT

Entity 3 polymer

描述 description	PROTEIN (HEME ACTIVATOR PROTEIN)
分子量 formula_weight	9696.5 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	C,D

RKRNRIPLRCTICRKRKVKCDKLRPHCQQCTKTGVAHLCHYMEQTWAEEAEKELLKDNELKKLRERVKSLEKTLSKVHSSP

来源 Source

来源生物 organism	Saccharomyces cerevisiae
通用名 common_name	;baker's yeast ;
NCBI 分类编号 ncbi_taxonomy_id	4932
宿主生物 host_organism	Escherichia coli

Entity 4 non-polymer

描述 description	ZINC ION
分子量 formula_weight	65.4 kDa
来源方法 src_method	syn
拷贝数 entity_count	5

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	74

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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	d2hapc1
类 Class class	g — Small proteins
折叠类型 Fold fold	g.38 — Zn2/Cys6 DNA-binding domain
超家族 Superfamily superfamily	g.38.1 — Zn2/Cys6 DNA-binding domain
家族 Family family	g.38.1.1 — Zn2/Cys6 DNA-binding domain

结构域编号 domain_id	d2hapc2
类 Class class	h — Coiled coil proteins
折叠类型 Fold fold	h.1 — Parallel coiled-coil
超家族 Superfamily superfamily	h.1.3 — Leucine zipper domain
家族 Family family	h.1.3.1 — Leucine zipper domain

结构域编号 domain_id	d2hapd1
类 Class class	g — Small proteins
折叠类型 Fold fold	g.38 — Zn2/Cys6 DNA-binding domain
超家族 Superfamily superfamily	g.38.1 — Zn2/Cys6 DNA-binding domain
家族 Family family	g.38.1.1 — Zn2/Cys6 DNA-binding domain

结构域编号 domain_id	d2hapd2
类 Class class	h — Coiled coil proteins
折叠类型 Fold fold	h.1 — Parallel coiled-coil
超家族 Superfamily superfamily	h.1.3 — Leucine zipper domain
家族 Family family	h.1.3.1 — Leucine zipper domain

CATH v4.4 (4 domains)

结构域编号 domain_id	2hapC01
类 Class class	4 — Few Secondary Structures
架构 Architecture architecture	10 — Irregular
拓扑 Topology topology	240 — CD2-Gal4
同源超家族 H-superfamily homologous superfamily	10 — Zn(2)-C6 fungal-type DNA-binding domain

结构域编号 domain_id	2hapC02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	5 — Single alpha-helices involved in coiled-coils or other helix-helix interfaces
同源超家族 H-superfamily homologous superfamily	170 —

结构域编号 domain_id	2hapD01
类 Class class	4 — Few Secondary Structures
架构 Architecture architecture	10 — Irregular
拓扑 Topology topology	240 — CD2-Gal4
同源超家族 H-superfamily homologous superfamily	10 — Zn(2)-C6 fungal-type DNA-binding domain

结构域编号 domain_id	2hapD02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	5 — Single alpha-helices involved in coiled-coils or other helix-helix interfaces
同源超家族 H-superfamily homologous superfamily	170 —

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7. 引用文献 (1)

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晶胞边长 a length_a	92.500 Å
晶胞边长 b length_b	92.500 Å
晶胞边长 c length_c	86.500 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	2.500 Å
最低分辨率 resolution_low	8.000 Å
R 因子 r_factor	0.2480
R_work r_work	0.2480
R_free r_free	0.3020

fit	/app/data/saxs_computation/ha/2hap/2hap.fit
pddf	/app/data/pr_computation/ha/2hap/2hap.pr.out
profile	/app/data/saxs_computation/ha/2hap/2hap.dat

;STRUCTURE OF A HAP1-18/DNA COMPLEX REVEALS THAT PROTEIN/DNA INTERACTIONS CAN HAVE DIRECT ALLOSTERIC EFFECTS ON TRANSCRIPTIONAL ACTIVATION ;

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

Entity 2 polymer

聚合体 Polymer

Entity 3 polymer

聚合体 Polymer

来源 Source

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 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)