1sgp

ALA 18 VARIANT OF TURKEY OVOMUCOID INHIBITOR THIRD DOMAIN COMPLEXED WITH STREPTOMYCES GRISEUS PROTEINASE B

Method: X-RAY DIFFRACTION D_max: 60.4 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	1sgp
沉积日期 deposition_date	1995-05-26
结构标题 title	ALA 18 VARIANT OF TURKEY OVOMUCOID INHIBITOR THIRD DOMAIN COMPLEXED WITH STREPTOMYCES GRISEUS PROTEINASE B
关键词 keywords	SERINE PROTEINASE, PROTEIN INHIBITOR, COMPLEX (SERINE PROTEASE-INHIBITOR) COMPLEX; COMPLEX (SERINE PROTEASE/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	17.78 Å
回转半径 Rg (电子) rg_electron	16.93 Å
零角强度 I(0) i0	12277700.00
分子量 molecular_weight	24287.0 kDa
排除体积 excluded_volume	29528 Å³
包络体积 envelope_volume	33103 Å³
水化壳体积 shell_volume	16500 Å³
包络直径 envelope_diameter	61.4 Å
壳层 Rg shell_rg	23.06 Å
包络 Rg envelope_rg	17.23 Å
形状 Rg shape_rg	16.91 Å
总 Rg total_rg	17.87 Å
总原子数 total_atoms	1699
残基数 n_residues	229
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	60.4 Å
Rg (实空间) rg_real	17.71 Å
Rg 误差 (实空间) rg_real_error	0.48 Å
I(0) (实空间) i0_real	1.2280e+07
I(0) 误差 (实空间) i0_real_error	1.6560e+05
Rg (倒空间) rg_reciprocal	17.72 Å
I(0) (倒空间) i0_reciprocal	12280000.0000
解质量估计 total_estimate	0.8636
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	22.1 Å
偏度 Skewness skewness	0.296
峰度 Kurtosis kurtosis	-0.221
角度范围 angular_range	— – 0.4450 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	2968000.0000
实空间数据点数 n_real_points	75
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.746; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.988

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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	STREPTOMYCES GRISEUS PROTEINASE B
分子量 formula_weight	18665.3 kDa
EC 编号 ec_number	3.4.21.81
来源方法 src_method	man
拷贝数 entity_count	1

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	E
原子数 atom_count	1880

ISGGDAIYSSTGRCSLGFNVRSGSTYYFLTAGHCTDGATTWWANSARTTVLGTTSGSSFPNNDYGIVRYTNTTIPKDGTVGGQDITSAANATVGMAVTRRGSTTGTHSGSVTALNATVNYGGGDVVYGMIRTNVCAEPGDSGGPLYSGTRAIGLTSGGSGNCSSGGTTFFQPVTEALVAYGVSVY

来源 Source

来源生物 organism	Streptomyces griseus
NCBI 分类编号 ncbi_taxonomy_id	1911
宿主生物 host_organism	Escherichia coli

Entity 2 polymer

描述 description	TURKEY OVOMUCOID INHIBITOR
分子量 formula_weight	5543.2 kDa
突变 mutation	DEL(1-6), L18A
来源方法 src_method	man
拷贝数 entity_count	1

聚合体 Polymer

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

VDCSEYPKPACTAEYRPLCGSDNKTYGNKCNFCNAVVESNGTLTLSHFGKC

来源 Source

来源生物 organism	Meleagris gallopavo
通用名 common_name	turkey
NCBI 分类编号 ncbi_taxonomy_id	9103
宿主生物 host_organism	Escherichia coli

Entity 3 non-polymer

描述 description	PHOSPHATE ION
分子量 formula_weight	95.0 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

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) 5 domains

SCOP 2.08 (2 domains)

结构域编号 domain_id	d1sgpe_
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.47 — Trypsin-like serine proteases
超家族 Superfamily superfamily	b.47.1 — Trypsin-like serine proteases
家族 Family family	b.47.1.1 — Prokaryotic proteases

结构域编号 domain_id	d1sgpi_
类 Class class	g — Small proteins
折叠类型 Fold fold	g.68 — Kazal-type serine protease inhibitors
超家族 Superfamily superfamily	g.68.1 — Kazal-type serine protease inhibitors
家族 Family family	g.68.1.1 — Ovomucoid domain III-like

CATH v4.4 (3 domains)

结构域编号 domain_id	1sgpE01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	10 — Thrombin, subunit H
同源超家族 H-superfamily homologous superfamily	10 — Trypsin-like serine proteases

结构域编号 domain_id	1sgpE02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	10 — Thrombin, subunit H
同源超家族 H-superfamily homologous superfamily	10 — Trypsin-like serine proteases

结构域编号 domain_id	1sgpI00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	60 — Wheat Germ Agglutinin (Isolectin 2); domain 1
同源超家族 H-superfamily homologous superfamily	30 —

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7. 引用文献 (2)

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晶胞边长 a length_a	45.380 Å
晶胞边长 b length_b	54.620 Å
晶胞边长 c length_c	45.470 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	119.20 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	2

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	1.400 Å
最低分辨率 resolution_low	20.000 Å
R 因子 r_factor	0.1710
R_work r_work	—
R_free r_free	—

fit	/app/data/saxs_computation/sg/1sgp/1sgp.fit
pddf	/app/data/pr_computation/sg/1sgp/1sgp.pr.out
profile	/app/data/saxs_computation/sg/1sgp/1sgp.dat

ALA 18 VARIANT OF TURKEY OVOMUCOID INHIBITOR THIRD DOMAIN COMPLEXED WITH STREPTOMYCES GRISEUS PROTEINASE B

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 (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) 5 domains

SCOP 2.08 (2 domains)

CATH v4.4 (3 domains)

7. 引用文献 (2)

8. 文件与曲线 (10)

Files (7)

Curves (3)