SAXSdb — 1g73

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1g73
沉积日期 deposition_date	2000-11-08
结构标题 title	CRYSTAL STRUCTURE OF SMAC BOUND TO XIAP-BIR3 DOMAIN
关键词 keywords	helix bundle, zinc-binding domain, APOPTOSIS-APOPTOSIS INHIBITOR COMPLEX; APOPTOSIS/APOPTOSIS INHIBITOR
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	34.03 Å
回转半径 Rg (电子) rg_electron	34.41 Å
零角强度 I(0) i0	53375000.00
分子量 molecular_weight	57085.0 kDa
排除体积 excluded_volume	71054 Å³
包络体积 envelope_volume	96104 Å³
水化壳体积 shell_volume	25919 Å³
包络直径 envelope_diameter	138.3 Å
壳层 Rg shell_rg	37.01 Å
包络 Rg envelope_rg	34.09 Å
形状 Rg shape_rg	34.44 Å
总 Rg total_rg	34.51 Å
总原子数 total_atoms	4010
残基数 n_residues	505
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	134.8 Å
Rg (实空间) rg_real	34.48 Å
Rg 误差 (实空间) rg_real_error	1.89 Å
I(0) (实空间) i0_real	5.3370e+07
I(0) 误差 (实空间) i0_real_error	1.0040e+06
Rg (倒空间) rg_reciprocal	34.20 Å
I(0) (倒空间) i0_reciprocal	53360000.0000
解质量估计 total_estimate	0.7281
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	28.7 Å
偏度 Skewness skewness	0.617
峰度 Kurtosis kurtosis	-0.105
角度范围 angular_range	— – 0.2350 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	3803000.0000
实空间数据点数 n_real_points	48
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.443; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.155; Smooth: 0.976

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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	SECOND MITOCHONDRIA-DERIVED ACTIVATOR OF CASPASES
分子量 formula_weight	18115.3 kDa
突变 mutation	F33D
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,B
原子数 atom_count	4010

AVPIAQKSEPHSLSSEALMRRAVSLVTDSTSTDLSQTTYALIEAITEYTKAVYTLTSLYRQYTSLLGKMNSEEEDEVWQVIIGARAEMTSKHQEYLKLETTWMTAVGLSEMAAEAAYQTGADQASITARNHIQLVKLQVEEVHQLSRKAETKLAEAQIEELR

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	INHIBITORS OF APOPTOSIS-LIKE PROTEIN ILP
分子量 formula_weight	13925.4 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

RSESDAVSSDRNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVRTTEK

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 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	2

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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	d1g73a_
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.7 — Spectrin repeat-like
超家族 Superfamily superfamily	a.7.4 — Smac/diablo
家族 Family family	a.7.4.1 — Smac/diablo

结构域编号 domain_id	d1g73b_
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.7 — Spectrin repeat-like
超家族 Superfamily superfamily	a.7.4 — Smac/diablo
家族 Family family	a.7.4.1 — Smac/diablo

结构域编号 domain_id	d1g73c_
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	d1g73d_
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 (4 domains)

结构域编号 domain_id	1g73A00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	58 — Methane Monooxygenase Hydroxylase; Chain G, domain 1
同源超家族 H-superfamily homologous superfamily	70 —

结构域编号 domain_id	1g73B00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	58 — Methane Monooxygenase Hydroxylase; Chain G, domain 1
同源超家族 H-superfamily homologous superfamily	70 —

结构域编号 domain_id	1g73C00
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	1g73D00
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 (1)

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晶胞边长 a length_a	48.100 Å
晶胞边长 b length_b	52.900 Å
晶胞边长 c length_c	67.100 Å
晶胞夹角 α angle_alpha	100.00 °
晶胞夹角 β angle_beta	104.10 °
晶胞夹角 γ angle_gamma	94.00 °
晶胞分子数 Z z_pdb	2

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

分辨率 resolution	2.000 Å
最低分辨率 resolution_low	20.000 Å
R 因子 r_factor	0.2270
R_work r_work	0.2270
R_free r_free	0.2680

fit	/app/data/saxs_computation/g7/1g73/1g73.fit
pddf	/app/data/pr_computation/g7/1g73/1g73.pr.out
profile	/app/data/saxs_computation/g7/1g73/1g73.dat

CRYSTAL STRUCTURE OF SMAC BOUND TO XIAP-BIR3 DOMAIN

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

5. 实体与聚合体信息 (3)

Entity 1 polymer

聚合体 Polymer

来源 Source

Entity 2 polymer

聚合体 Polymer

来源 Source

Entity 3 non-polymer

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)