SAXSdb — 1oxn

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1oxn
沉积日期 deposition_date	2003-04-03
结构标题 title	Structure and Function Analysis of Peptide Antagonists of Melanoma Inhibitor of Apoptosis (ML-IAP)
关键词 keywords	zinc binding, peptide complex, apoptosis inhibition, APOPTOSIS-peptide complex; APOPTOSIS/peptide
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	27.61 Å
回转半径 Rg (电子) rg_electron	27.25 Å
零角强度 I(0) i0	54110900.00
分子量 molecular_weight	56764.0 kDa
排除体积 excluded_volume	70462 Å³
包络体积 envelope_volume	87056 Å³
水化壳体积 shell_volume	28061 Å³
包络直径 envelope_diameter	100.6 Å
壳层 Rg shell_rg	32.86 Å
包络 Rg envelope_rg	27.63 Å
形状 Rg shape_rg	27.26 Å
总 Rg total_rg	27.76 Å
总原子数 total_atoms	4005
残基数 n_residues	499
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	96.2 Å
Rg (实空间) rg_real	27.86 Å
Rg 误差 (实空间) rg_real_error	0.96 Å
I(0) (实空间) i0_real	5.4110e+07
I(0) 误差 (实空间) i0_real_error	8.1430e+05
Rg (倒空间) rg_reciprocal	27.78 Å
I(0) (倒空间) i0_reciprocal	54110000.0000
解质量估计 total_estimate	0.6316
解质量评级 solution_quality	REASONABLE a REASONABLE solution
P(r) 峰数 n_peaks	1
主峰位置 r_peak_primary	94.5 Å
偏度 Skewness skewness	0.597
峰度 Kurtosis kurtosis	0.039
角度范围 angular_range	— – 0.2850 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	9237000.0000
实空间数据点数 n_real_points	58
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.745; Stabil: 1.000; Sysdev: 0.177; Positv: 1.000; Valcen: 0.866; Smooth: 0.576

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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	Baculoviral IAP repeat-containing protein 7
分子量 formula_weight	15749.4 kDa
来源方法 src_method	man
拷贝数 entity_count	5

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B,C,D,E
原子数 atom_count	4406

MGSSHHHHHHSSGLVPRGSHMLETEEEEEEGAGATLSRGPAFPGMGSEELRLASFYDWPLTAEVPPELLAAAGFFHTGHQDKVRCFFCYGGLQSWKRGDDPWTEHAKWFPSCQFLLRSKGRDFVHSVQETHSQLLGSWDP

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	AEAVPWKSE peptide
分子量 formula_weight	1017.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	F

AEAVPWKSE

Entity 3 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 4 non-polymer

描述 description	3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL
分子量 formula_weight	326.4 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	401

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6. 折叠分类 (SCOP + CATH) 10 domains

SCOP 2.08 (5 domains)

结构域编号 domain_id	d1oxna_
类 Class class	g — Small proteins
折叠类型 Fold fold	g.52 — Inhibitor of apoptosis (IAP) repeat
超家族 Superfamily superfamily	g.52.1 — Inhibitor of apoptosis (IAP) repeat
家族 Family family	g.52.1.1 — Inhibitor of apoptosis (IAP) repeat

结构域编号 domain_id	d1oxnb_
类 Class class	g — Small proteins
折叠类型 Fold fold	g.52 — Inhibitor of apoptosis (IAP) repeat
超家族 Superfamily superfamily	g.52.1 — Inhibitor of apoptosis (IAP) repeat
家族 Family family	g.52.1.1 — Inhibitor of apoptosis (IAP) repeat

结构域编号 domain_id	d1oxnc_
类 Class class	g — Small proteins
折叠类型 Fold fold	g.52 — Inhibitor of apoptosis (IAP) repeat
超家族 Superfamily superfamily	g.52.1 — Inhibitor of apoptosis (IAP) repeat
家族 Family family	g.52.1.1 — Inhibitor of apoptosis (IAP) repeat

结构域编号 domain_id	d1oxnd_
类 Class class	g — Small proteins
折叠类型 Fold fold	g.52 — Inhibitor of apoptosis (IAP) repeat
超家族 Superfamily superfamily	g.52.1 — Inhibitor of apoptosis (IAP) repeat
家族 Family family	g.52.1.1 — Inhibitor of apoptosis (IAP) repeat

结构域编号 domain_id	d1oxne_
类 Class class	g — Small proteins
折叠类型 Fold fold	g.52 — Inhibitor of apoptosis (IAP) repeat
超家族 Superfamily superfamily	g.52.1 — Inhibitor of apoptosis (IAP) repeat
家族 Family family	g.52.1.1 — Inhibitor of apoptosis (IAP) repeat

CATH v4.4 (5 domains)

结构域编号 domain_id	1oxnA00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	1170 — Inhibitor Of Apoptosis Protein (2mihbC-IAP-1); Chain A
同源超家族 H-superfamily homologous superfamily	10 — Inhibitor Of Apoptosis Protein (2mihbC-IAP-1); Chain A

结构域编号 domain_id	1oxnB00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	1170 — Inhibitor Of Apoptosis Protein (2mihbC-IAP-1); Chain A
同源超家族 H-superfamily homologous superfamily	10 — Inhibitor Of Apoptosis Protein (2mihbC-IAP-1); Chain A

结构域编号 domain_id	1oxnC00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	1170 — Inhibitor Of Apoptosis Protein (2mihbC-IAP-1); Chain A
同源超家族 H-superfamily homologous superfamily	10 — Inhibitor Of Apoptosis Protein (2mihbC-IAP-1); Chain A

结构域编号 domain_id	1oxnD00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	1170 — Inhibitor Of Apoptosis Protein (2mihbC-IAP-1); Chain A
同源超家族 H-superfamily homologous superfamily	10 — Inhibitor Of Apoptosis Protein (2mihbC-IAP-1); Chain A

结构域编号 domain_id	1oxnE00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	1170 — Inhibitor Of Apoptosis Protein (2mihbC-IAP-1); Chain A
同源超家族 H-superfamily homologous superfamily	10 — Inhibitor Of Apoptosis Protein (2mihbC-IAP-1); Chain A

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7. 引用文献 (3)

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晶胞边长 a length_a	82.770 Å
晶胞边长 b length_b	82.770 Å
晶胞边长 c length_c	93.170 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	120.00 °
晶胞分子数 Z z_pdb	15

空间群 space_group	P 32
空间群编号 int_tables_number	145
晶系 crystal_system	—

分辨率 resolution	2.200 Å
最低分辨率 resolution_low	20.000 Å
R 因子 r_factor	0.1720
R_work r_work	0.1693
R_free r_free	0.2250

fit	/app/data/saxs_computation/ox/1oxn/1oxn.fit
pddf	/app/data/pr_computation/ox/1oxn/1oxn.pr.out
profile	/app/data/saxs_computation/ox/1oxn/1oxn.dat

Structure and Function Analysis of Peptide Antagonists of Melanoma Inhibitor of Apoptosis (ML-IAP)

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

Entity 3 non-polymer

Entity 4 non-polymer

Entity 5 water

6. 折叠分类 (SCOP + CATH) 10 domains

SCOP 2.08 (5 domains)

CATH v4.4 (5 domains)

7. 引用文献 (3)

8. 文件与曲线 (10)

Files (7)

Curves (3)