1ib1

CRYSTAL STRUCTURE OF THE 14-3-3 ZETA:SEROTONIN N-ACETYLTRANSFERASE COMPLEX

Method: X-RAY DIFFRACTION D_max: 134.0 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	1ib1
沉积日期 deposition_date	2001-03-26
结构标题 title	CRYSTAL STRUCTURE OF THE 14-3-3 ZETA:SEROTONIN N-ACETYLTRANSFERASE COMPLEX
关键词 keywords	N-ACETYL TRANSFERASE, 14-3-3, SIGNAL TRANSDUCTION, PROTEIN-PROTEIN COMPLEX, PHOSPHORYLATION, SIGNALING PROTEIN-TRANSFERASE COMPLEX; SIGNALING PROTEIN/TRANSFERASE
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	43.48 Å
回转半径 Rg (电子) rg_electron	43.30 Å
零角强度 I(0) i0	545839000.00
分子量 molecular_weight	187950.0 kDa
排除体积 excluded_volume	233470 Å³
包络体积 envelope_volume	316630 Å³
水化壳体积 shell_volume	61891 Å³
包络直径 envelope_diameter	140.1 Å
壳层 Rg shell_rg	47.92 Å
包络 Rg envelope_rg	41.96 Å
形状 Rg shape_rg	43.28 Å
总 Rg total_rg	43.56 Å
总原子数 total_atoms	13196
残基数 n_residues	1620
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	134.0 Å
Rg (实空间) rg_real	43.55 Å
Rg 误差 (实空间) rg_real_error	1.02 Å
I(0) (实空间) i0_real	5.4580e+08
I(0) 误差 (实空间) i0_real_error	8.7580e+06
Rg (倒空间) rg_reciprocal	43.49 Å
I(0) (倒空间) i0_reciprocal	545800000.0000
解质量估计 total_estimate	0.8441
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	44.7 Å
偏度 Skewness skewness	0.331
峰度 Kurtosis kurtosis	-0.616
角度范围 angular_range	— – 0.1800 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	34610000.0000
实空间数据点数 n_real_points	37
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.931; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.995; Smooth: 0.182

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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	14-3-3 ZETA ISOFORM
分子量 formula_weight	27777.1 kDa
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	13407

MDKNELVQKAKLAEQAERYDDMAACMKSVTEQGAELSNEERNLLSVAYKNVVGARRSSWRVVSSIEQKTEGAEKKQQMAREYREKIETELRDICNDVLSLLEKFLIPNASQAESKVFYLKMKGDYYRYLAEVAAGDDKKGIVDQSQQAYQEAFEISKKEMQPTHPIRLGLALNFSVFYYEILNSPEKACSLAKTAFDEAIAELDTLSEESYKDSTLIMQLLRDNLTLWTSDTQGDEAEAGEGGEN

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 BL21(DE3)

Entity 2 polymer

描述 description	SEROTONIN N-ACETYLTRANSFERASE
分子量 formula_weight	22272.5 kDa
EC 编号 ec_number	2.3.1.87
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	E,F,G,H

STPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFYQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAAL

来源 Source

来源生物 organism	Ovis aries
通用名 common_name	sheep
NCBI 分类编号 ncbi_taxonomy_id	9940
宿主生物 host_organism	Escherichia coli

Entity 3 non-polymer

描述 description	COA-S-ACETYL TRYPTAMINE
分子量 formula_weight	967.8 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

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	211

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6. 折叠分类 (SCOP + CATH) 16 domains

SCOP 2.08 (8 domains)

结构域编号 domain_id	d1ib1a_
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.118 — alpha-alpha superhelix
超家族 Superfamily superfamily	a.118.7 — 14-3-3 protein
家族 Family family	a.118.7.1 — 14-3-3 protein

结构域编号 domain_id	d1ib1b_
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.118 — alpha-alpha superhelix
超家族 Superfamily superfamily	a.118.7 — 14-3-3 protein
家族 Family family	a.118.7.1 — 14-3-3 protein

结构域编号 domain_id	d1ib1c_
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.118 — alpha-alpha superhelix
超家族 Superfamily superfamily	a.118.7 — 14-3-3 protein
家族 Family family	a.118.7.1 — 14-3-3 protein

结构域编号 domain_id	d1ib1d_
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.118 — alpha-alpha superhelix
超家族 Superfamily superfamily	a.118.7 — 14-3-3 protein
家族 Family family	a.118.7.1 — 14-3-3 protein

结构域编号 domain_id	d1ib1e_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.108 — Acyl-CoA N-acyltransferases (Nat)
超家族 Superfamily superfamily	d.108.1 — Acyl-CoA N-acyltransferases (Nat)
家族 Family family	d.108.1.1 — N-acetyl transferase, NAT

结构域编号 domain_id	d1ib1f_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.108 — Acyl-CoA N-acyltransferases (Nat)
超家族 Superfamily superfamily	d.108.1 — Acyl-CoA N-acyltransferases (Nat)
家族 Family family	d.108.1.1 — N-acetyl transferase, NAT

结构域编号 domain_id	d1ib1g_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.108 — Acyl-CoA N-acyltransferases (Nat)
超家族 Superfamily superfamily	d.108.1 — Acyl-CoA N-acyltransferases (Nat)
家族 Family family	d.108.1.1 — N-acetyl transferase, NAT

结构域编号 domain_id	d1ib1h_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.108 — Acyl-CoA N-acyltransferases (Nat)
超家族 Superfamily superfamily	d.108.1 — Acyl-CoA N-acyltransferases (Nat)
家族 Family family	d.108.1.1 — N-acetyl transferase, NAT

CATH v4.4 (8 domains)

结构域编号 domain_id	1ib1A00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	190 — Delta-Endotoxin; domain 1
同源超家族 H-superfamily homologous superfamily	20 — 14-3-3 domain

结构域编号 domain_id	1ib1B00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	190 — Delta-Endotoxin; domain 1
同源超家族 H-superfamily homologous superfamily	20 — 14-3-3 domain

结构域编号 domain_id	1ib1C00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	190 — Delta-Endotoxin; domain 1
同源超家族 H-superfamily homologous superfamily	20 — 14-3-3 domain

结构域编号 domain_id	1ib1D00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	190 — Delta-Endotoxin; domain 1
同源超家族 H-superfamily homologous superfamily	20 — 14-3-3 domain

结构域编号 domain_id	1ib1E00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	630 — Aminopeptidase
同源超家族 H-superfamily homologous superfamily	30 — Gcn5-related N-acetyltransferase (GNAT)

结构域编号 domain_id	1ib1F00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	630 — Aminopeptidase
同源超家族 H-superfamily homologous superfamily	30 — Gcn5-related N-acetyltransferase (GNAT)

结构域编号 domain_id	1ib1G00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	630 — Aminopeptidase
同源超家族 H-superfamily homologous superfamily	30 — Gcn5-related N-acetyltransferase (GNAT)

结构域编号 domain_id	1ib1H00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	630 — Aminopeptidase
同源超家族 H-superfamily homologous superfamily	30 — Gcn5-related N-acetyltransferase (GNAT)

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7. 引用文献 (1)

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晶胞边长 a length_a	74.717 Å
晶胞边长 b length_b	75.078 Å
晶胞边长 c length_c	101.780 Å
晶胞夹角 α angle_alpha	90.14 °
晶胞夹角 β angle_beta	90.06 °
晶胞夹角 γ angle_gamma	63.04 °
晶胞分子数 Z z_pdb	4

空间群 space_group	P 1
空间群编号 int_tables_number	1
晶系 crystal_system	—

分辨率 resolution	2.700 Å
最低分辨率 resolution_low	20.000 Å
R 因子 r_factor	0.2040
R_work r_work	0.2040
R_free r_free	0.2280

fit	/app/data/saxs_computation/ib/1ib1/1ib1.fit
pddf	/app/data/pr_computation/ib/1ib1/1ib1.pr.out
profile	/app/data/saxs_computation/ib/1ib1/1ib1.dat

CRYSTAL STRUCTURE OF THE 14-3-3 ZETA:SEROTONIN N-ACETYLTRANSFERASE COMPLEX

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) 16 domains

SCOP 2.08 (8 domains)

CATH v4.4 (8 domains)

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)