1k9b

;Crystal structure of the bifunctional soybean Bowman-Birk inhibitor at 0.28 nm resolution. Structural peculiarities in a folded protein conformation ;

Method: X-RAY DIFFRACTION D_max: 48.2 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	1k9b
沉积日期 deposition_date	2001-10-29
结构标题 title	;Crystal structure of the bifunctional soybean Bowman-Birk inhibitor at 0.28 nm resolution. Structural peculiarities in a folded protein conformation ;
关键词 keywords	TRIPPLE-STRANDED BETA HAIRPIN, DOUBLE-HEADED, HYDROLASE INHIBITOR; HYDROLASE 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	12.32 Å
回转半径 Rg (电子) rg_electron	11.95 Å
零角强度 I(0) i0	1163360.00
分子量 molecular_weight	6205.0 kDa
排除体积 excluded_volume	7315 Å³
包络体积 envelope_volume	8811 Å³
水化壳体积 shell_volume	7075 Å³
包络直径 envelope_diameter	45.7 Å
壳层 Rg shell_rg	16.36 Å
包络 Rg envelope_rg	12.43 Å
形状 Rg shape_rg	12.04 Å
总 Rg total_rg	12.82 Å
总原子数 total_atoms	513
残基数 n_residues	58
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	48.2 Å
Rg (实空间) rg_real	12.40 Å
Rg 误差 (实空间) rg_real_error	0.51 Å
I(0) (实空间) i0_real	1.1630e+06
I(0) 误差 (实空间) i0_real_error	1.4160e+04
Rg (倒空间) rg_reciprocal	12.40 Å
I(0) (倒空间) i0_reciprocal	1163000.0000
解质量估计 total_estimate	0.7857
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	13.4 Å
偏度 Skewness skewness	0.541
峰度 Kurtosis kurtosis	0.143
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	150300.0000
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: 0.561; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.535; Smooth: 0.992

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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 (2)

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6. 折叠分类 (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

结构域编号 domain_id	d1k9ba_
类 Class class	g — Small proteins
折叠类型 Fold fold	g.3 — Knottins (small inhibitors, toxins, lectins)
超家族 Superfamily superfamily	g.3.13 — Bowman-Birk inhibitor, BBI
家族 Family family	g.3.13.1 — Bowman-Birk inhibitor, BBI

CATH v4.4 (1 domains)

结构域编号 domain_id	1k9bA00
类 Class class	2 — Mainly Beta
架构 Architecture architecture	10 — Ribbon
拓扑 Topology topology	69 — Cysteine Protease (Bromelain) Inhibitor, subunit H
同源超家族 H-superfamily homologous superfamily	10 — Cysteine Protease (Bromelain) Inhibitor, subunit H

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7. 引用文献 (6)

;Crystal structure of the bifunctional soybean Bowman-Birk inhibitor at 0.28-nm resolution. Structural peculiarities in a folded protein conformation. ;

Eur.J.Biochem. (1996)

PMID: 8954162 · DOI: 10.1111/j.1432-1033.1996.0122r.x PRIMARY

;Crystal Structure of Cancer Chemopreventive Bowman-Birk Inhibitor in Ternary Complex with Bovine Trypsin at 2.3 Ao Resolution. Structural Basis of Janus-faced Serine Protease Inhibitor Specificity ;

J.Mol.Biol. (2000)

DOI: 10.1006/jmbi.2000.3677

;Mutational analysis of disulfide bonds in the trypsin-reactive subdomain of a Bowman-Birk-type inhibitor of trypsin and chymotrypsin. Cooperative versus autonomous refolding of subdomains ;

Eur.J.Biochem. (1998)

DOI: 10.1046/j.1432-1327.1998.2510854.x

Template-directed protein folding into a metastable state of increased activity

Eur.J.Biochem. (1995)

;A new and general procedure for refolding mutant Bowman-Birk-type proteinase inhibitors on trypsin-Sepharose as a matrix with complementary structure. ;

FEBS Lett. (1989)

DOI: 10.1016/0014-5793(89)80909-3

Chemical synthesis, molecular cloning and expression of gene coding for a Bowman-Birk-type proteinase inhibitor

Eur.J.Biochem. (1987)

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晶胞边长 a length_a	86.100 Å
晶胞边长 b length_b	86.100 Å
晶胞边长 c length_c	86.100 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	90.00 °
晶胞分子数 Z z_pdb	24

空间群 space_group	P 41 3 2
空间群编号 int_tables_number	213
晶系 crystal_system	—

分辨率 resolution	2.800 Å
最低分辨率 resolution_low	8.000 Å
R 因子 r_factor	—
R_work r_work	0.2210
R_free r_free	0.3080

描述 description	BOWMAN-BIRK TYPE PROTEINASE INHIBITOR
分子量 formula_weight	6431.5 kDa
来源方法 src_method	nat
拷贝数 entity_count	1

聚合体类型 type	polypeptide(L)
链编号 strand_id	A
原子数 atom_count	530

;Crystal structure of the bifunctional soybean Bowman-Birk inhibitor at 0.28 nm resolution. Structural peculiarities in a folded protein conformation ;

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 (2)

Entity 1 polymer

聚合体 Polymer

Entity 2 water

6. 折叠分类 (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

CATH v4.4 (1 domains)

7. 引用文献 (6)

8. 文件与曲线 (10)

Files (7)

Curves (3)

描述 description	water
分子量 formula_weight	18.0 kDa
来源方法 src_method	nat
拷贝数 entity_count	17

fit	/app/data/saxs_computation/k9/1k9b/1k9b.fit
pddf	/app/data/pr_computation/k9/1k9b/1k9b.pr.out
profile	/app/data/saxs_computation/k9/1k9b/1k9b.dat