SAXSdb — 2ins

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	2ins
沉积日期 deposition_date	1982-05-10
结构标题 title	THE STRUCTURE OF DES-PHE B1 BOVINE INSULIN
关键词 keywords	HORMONE; HORMONE
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	14.61 Å
回转半径 Rg (电子) rg_electron	13.38 Å
零角强度 I(0) i0	2825170.00
分子量 molecular_weight	11204.0 kDa
排除体积 excluded_volume	13716 Å³
包络体积 envelope_volume	15505 Å³
水化壳体积 shell_volume	10266 Å³
包络直径 envelope_diameter	45.7 Å
壳层 Rg shell_rg	18.56 Å
包络 Rg envelope_rg	13.67 Å
形状 Rg shape_rg	13.32 Å
总 Rg total_rg	14.61 Å
总原子数 total_atoms	772
残基数 n_residues	100
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	48.3 Å
Rg (实空间) rg_real	14.56 Å
Rg 误差 (实空间) rg_real_error	0.35 Å
I(0) (实空间) i0_real	2.8250e+06
I(0) 误差 (实空间) i0_real_error	2.9840e+04
Rg (倒空间) rg_reciprocal	14.56 Å
I(0) (倒空间) i0_reciprocal	2825000.0000
解质量估计 total_estimate	0.8823
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	18.3 Å
偏度 Skewness skewness	0.228
峰度 Kurtosis kurtosis	-0.339
角度范围 angular_range	— – 0.5000 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	288600.0000
实空间数据点数 n_real_points	80
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.826; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.997; Smooth: 0.991

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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	DES-PHE B1 INSULIN (CHAIN A)
分子量 formula_weight	2339.6 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	A,C
原子数 atom_count	964

GIVEQCCASVCSLYQLENYCN

来源 Source

来源生物 organism	Bos taurus
通用名 common_name	cattle
NCBI 分类编号 ncbi_taxonomy_id	9913

Entity 2 polymer

描述 description	DES-PHE B1 INSULIN (CHAIN B)
分子量 formula_weight	3256.8 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

VNQHLCGSHLVEALYLVCGERGFFYTPKA

来源 Source

来源生物 organism	Bos taurus
通用名 common_name	cattle
NCBI 分类编号 ncbi_taxonomy_id	9913

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

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	184

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6. 折叠分类 (SCOP + CATH) 2 domains

SCOP 2.08 (2 domains)

结构域编号 domain_id	d2ins.1
类 Class class	g — Small proteins
折叠类型 Fold fold	g.1 — Insulin-like
超家族 Superfamily superfamily	g.1.1 — Insulin-like
家族 Family family	g.1.1.1 — Insulin-like

结构域编号 domain_id	d2ins.2
类 Class class	g — Small proteins
折叠类型 Fold fold	g.1 — Insulin-like
超家族 Superfamily superfamily	g.1.1 — Insulin-like
家族 Family family	g.1.1.1 — Insulin-like

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7. 引用文献 (15)

The Structure of Des-Phe B1 Bovine Insulin

Acta Crystallogr.,Sect.B (1982)

PMID: -1 PRIMARY

;A Comparative Assessment of the Zinc-Protein Coordination in 2Zn-Insulin as Determined by X-Ray Absorption Fine Structure (Exafs) and X-Ray Crystallography ;

Proc.R.Soc.London,Ser.B (1983)

Structural Relationships in the Two-Zinc Insulin Hexamer

Can.J.Biochem. (1979)

;Experience with Fast Fourier Least Squares in the Refinement of the Crystal Structure of Rhombohedral 2-Zinc Insulin at 1.5 Angstroms Resolution ;

Acta Crystallogr.,Sect.A (1978)

Rhombohedral Insulin Crystal Transformation

J.Mol.Biol. (1978)

A Method for Fitting Satisfactory Models to Sets of Atomic Positions in Protein Structure Refinements

Acta Crystallogr.,Sect.A (1976)

Varieties of Insulin

J.Endocrinol. (1974)

无标题

Atlas of Protein Sequence and Structure (Data Section) (1972)

The Structure of Insulin

Dan.Tidsskr.Farm. (1972)

Insulin. The Structure in the Crystal and its Reflection in Chemistry and Biology

Adv.Protein Chem. (1972)

The Crystal Structure of Rhombohedral 2 Zinc Insulin

Cold Spring Harbor Symp.Quant.Biol. (1972)

Atomic Positions in Rhombohedral 2-Zinc Insulin Crystals

Nature (1971)

X-Ray Analysis and the Structure of Insulin

Recent Prog.Horm.Res. (1971)

X-Ray Diffraction Data on Some Crystalline Varieties of Insulin

J.Mol.Biol. (1970)

Structure of Rhombohedral 2 Zinc Insulin Crystals

Nature (1969)

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晶胞边长 a length_a	81.600 Å
晶胞边长 b length_b	81.600 Å
晶胞边长 c length_c	34.000 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	18

空间群 space_group	H 3
空间群编号 int_tables_number	146
晶系 crystal_system	—

分辨率 resolution	2.500 Å
最低分辨率 resolution_low	5.945 Å
R 因子 r_factor	—
R_work r_work	0.1800
R_free r_free	—

fit	/app/data/saxs_computation/in/2ins/2ins.fit
pddf	/app/data/pr_computation/in/2ins/2ins.pr.out
profile	/app/data/saxs_computation/in/2ins/2ins.dat

THE STRUCTURE OF DES-PHE B1 BOVINE INSULIN

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) 2 domains

SCOP 2.08 (2 domains)

7. 引用文献 (15)

8. 文件与曲线 (10)

Files (7)

Curves (3)