SAXSdb — 1ki1

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1ki1
沉积日期 deposition_date	2001-12-02
结构标题 title	Guanine Nucleotide Exchange Region of Intersectin in Complex with Cdc42
关键词 keywords	Protein-Protein complex, DH domain, PH domain, Rho GTPase, SIGNALING PROTEIN; SIGNALING PROTEIN
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	40.94 Å
回转半径 Rg (电子) rg_electron	41.13 Å
零角强度 I(0) i0	203968000.00
分子量 molecular_weight	119390.0 kDa
排除体积 excluded_volume	151130 Å³
包络体积 envelope_volume	217780 Å³
水化壳体积 shell_volume	46238 Å³
包络直径 envelope_diameter	149.2 Å
壳层 Rg shell_rg	43.44 Å
包络 Rg envelope_rg	41.28 Å
形状 Rg shape_rg	41.16 Å
总 Rg total_rg	41.15 Å
总原子数 total_atoms	8384
残基数 n_residues	1040
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	142.3 Å
Rg (实空间) rg_real	41.24 Å
Rg 误差 (实空间) rg_real_error	1.42 Å
I(0) (实空间) i0_real	2.0400e+08
I(0) 误差 (实空间) i0_real_error	3.8770e+06
Rg (倒空间) rg_reciprocal	40.95 Å
I(0) (倒空间) i0_reciprocal	203900000.0000
解质量估计 total_estimate	0.8234
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	40.1 Å
偏度 Skewness skewness	0.546
峰度 Kurtosis kurtosis	-0.192
角度范围 angular_range	— – 0.1950 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	21120000.0000
实空间数据点数 n_real_points	40
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.774; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.750; Smooth: 0.628

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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	G25K GTP-binding protein, placental isoform
分子量 formula_weight	20942.1 kDa
突变 mutation	C188S
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,C
原子数 atom_count	8565

MQTIKCVVVGDGAVGKTCLLISYTTNKFPSEYVPTVFDNYAVTVMIGGEPYTLGLFDTAGQEDYDRLRPLSYPQTDVFLVCFSVVSPSSFENVKEKWVPEITHHCPKTPFLLVGTQIDLRDDPSTIEKLAKNKQKPITPETAEKLARDLKAVKYVECSALTQKGLKNVFDEAILAALEPPEPKKSRRS

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	intersectin long form
分子量 formula_weight	40936.5 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	B,D

DMLTPTERKRQGYIHELIVTEENYVNDLQLVTEIFQKPLMESELLTEKEVAMIFVNWKELIMCNIKLLKALRVRKKMSGEKMPVKMIGDILSAQLPHMQPYIRFCSRQLNGAALIQQKTDEAPDFKEFVKRLEMDPRCKGMPLSSFILKPMQRVTRYPLIIKNILENTPENHPDHSHLKHALEKAEELCSQVNEGVREKENSDRLEWIQAHVQCEGLSEQLVFNSVTNCLGPRKFLHSGKLYKAKNNKELYGFLFNDFLLLTQITKPLGSSGTDKVFSPKSNLQYMYKTPIFLNEVLVKLPTDPSGDEPIFHISHIDRVYTLRAESINERTAWVQKIKAASELYIETEKKKR

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	SULFATE ION
分子量 formula_weight	96.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

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	181

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6. 折叠分类 (SCOP + CATH) 12 domains

SCOP 2.08 (6 domains)

结构域编号 domain_id	d1ki1a_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.37 — P-loop containing nucleoside triphosphate hydrolases
超家族 Superfamily superfamily	c.37.1 — P-loop containing nucleoside triphosphate hydrolases
家族 Family family	c.37.1.8 — G proteins

结构域编号 domain_id	d1ki1b1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.87 — DBL homology domain (DH-domain)
超家族 Superfamily superfamily	a.87.1 — DBL homology domain (DH-domain)
家族 Family family	a.87.1.1 — DBL homology domain (DH-domain)

结构域编号 domain_id	d1ki1b2
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.55 — PH domain-like barrel
超家族 Superfamily superfamily	b.55.1 — PH domain-like
家族 Family family	b.55.1.1 — Pleckstrin-homology domain (PH domain)

结构域编号 domain_id	d1ki1c_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.37 — P-loop containing nucleoside triphosphate hydrolases
超家族 Superfamily superfamily	c.37.1 — P-loop containing nucleoside triphosphate hydrolases
家族 Family family	c.37.1.8 — G proteins

结构域编号 domain_id	d1ki1d1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.87 — DBL homology domain (DH-domain)
超家族 Superfamily superfamily	a.87.1 — DBL homology domain (DH-domain)
家族 Family family	a.87.1.1 — DBL homology domain (DH-domain)

结构域编号 domain_id	d1ki1d2
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.55 — PH domain-like barrel
超家族 Superfamily superfamily	b.55.1 — PH domain-like
家族 Family family	b.55.1.1 — Pleckstrin-homology domain (PH domain)

CATH v4.4 (6 domains)

结构域编号 domain_id	1ki1A00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	300 — P-loop containing nucleotide triphosphate hydrolases

结构域编号 domain_id	1ki1B01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	900 — Dbl Homology Domain; Chain A
同源超家族 H-superfamily homologous superfamily	10 — Dbl homology (DH) domain

结构域编号 domain_id	1ki1B02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	30 — Roll
拓扑 Topology topology	29 — PH-domain like
同源超家族 H-superfamily homologous superfamily	30 — Pleckstrin-homology domain (PH domain)/Phosphotyrosine-binding domain (PTB)

结构域编号 domain_id	1ki1C00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	300 — P-loop containing nucleotide triphosphate hydrolases

结构域编号 domain_id	1ki1D01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	900 — Dbl Homology Domain; Chain A
同源超家族 H-superfamily homologous superfamily	10 — Dbl homology (DH) domain

结构域编号 domain_id	1ki1D02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	30 — Roll
拓扑 Topology topology	29 — PH-domain like
同源超家族 H-superfamily homologous superfamily	30 — Pleckstrin-homology domain (PH domain)/Phosphotyrosine-binding domain (PTB)

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7. 引用文献 (1)

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晶胞边长 a length_a	85.370 Å
晶胞边长 b length_b	79.230 Å
晶胞边长 c length_c	116.410 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	111.51 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	4

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	2.300 Å
最低分辨率 resolution_low	15.000 Å
R 因子 r_factor	—
R_work r_work	0.2314
R_free r_free	0.2470

fit	/app/data/saxs_computation/ki/1ki1/1ki1.fit
pddf	/app/data/pr_computation/ki/1ki1/1ki1.pr.out
profile	/app/data/saxs_computation/ki/1ki1/1ki1.dat

Guanine Nucleotide Exchange Region of Intersectin in Complex with Cdc42

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) 12 domains

SCOP 2.08 (6 domains)

CATH v4.4 (6 domains)

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)