1puu

Mistletoe lectin I in complex with lactose

Method: X-RAY DIFFRACTION D_max: 83.8 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	1puu
沉积日期 deposition_date	2003-06-25
结构标题 title	Mistletoe lectin I in complex with lactose
关键词 keywords	beta-trefoil, SUGAR BINDING PROTEIN; SUGAR BINDING 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	26.20 Å
回转半径 Rg (电子) rg_electron	25.26 Å
零角强度 I(0) i0	61864400.00
分子量 molecular_weight	59724.0 kDa
排除体积 excluded_volume	74023 Å³
包络体积 envelope_volume	85484 Å³
水化壳体积 shell_volume	28611 Å³
包络直径 envelope_diameter	86.1 Å
壳层 Rg shell_rg	32.28 Å
包络 Rg envelope_rg	25.42 Å
形状 Rg shape_rg	25.25 Å
总 Rg total_rg	26.02 Å
总原子数 total_atoms	4181
残基数 n_residues	512
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	83.8 Å
Rg (实空间) rg_real	26.21 Å
Rg 误差 (实空间) rg_real_error	0.56 Å
I(0) (实空间) i0_real	6.1860e+07
I(0) 误差 (实空间) i0_real_error	9.3290e+05
Rg (倒空间) rg_reciprocal	26.21 Å
I(0) (倒空间) i0_reciprocal	61860000.0000
解质量估计 total_estimate	0.8978
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	28.8 Å
偏度 Skewness skewness	0.359
峰度 Kurtosis kurtosis	-0.408
角度范围 angular_range	— – 0.3050 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	9249000.0000
实空间数据点数 n_real_points	62
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.911; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.991; Smooth: 0.942

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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 (11)

Entity 1 polymer

描述 description	lectin I A chain
分子量 formula_weight	27226.6 kDa
来源方法 src_method	nat
拷贝数 entity_count	1

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A
原子数 atom_count	4509

YERLSLRTVQQTTGAEYFSFITLLRDFVSSGSFSNNIPLLRQSTIPVSEGSRFVLVELTNAGGDSITAAIDVTNLYVVAYQAGQQSYFLKDAPAGAETQDFAGTTRSSLPFNGSYPDLERYAGHRDQIPLGIDQLIASVTALRFPGGSTRTQARSILILIQMISEAARFNPILWRARQYINSGASFLPDVYMLELETSWGQQSTQVQHSTDGVFNNPIALALPPGNVVTLTNIRDVIASLAIMLFVCGE

Entity 2 polymer

描述 description	lectin I B chain
分子量 formula_weight	28526.8 kDa
来源方法 src_method	nat
拷贝数 entity_count	1

聚合体 Polymer

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

DDVTCSASEPIVRIVGRNGMTVDVRDDDFQDGNQIQLWPSKSNNDPNQLWTIKKDGTIRSNGSCLTTYGYTAGVYVMIFDCNTAVREATIWQIWGNGTIINPRSNLVLAASSGIKGTTLTVQTLDYTLGQGWLAGNDTAPRETTIYGFRDLCMESNGGSVWVETCTAGQENQRWALYGDGSIRPKQNQSQCLTNGRDSVSTVINIVSCSAGSSGQRWVFTNAGAILNLKNGLAMDVAQANPALSRIIIYPATGNPNQMWLPVP

Entity 3 branched

描述 description	beta-L-fucopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose
分子量 formula_weight	570.5 kDa
来源方法 src_method	man
拷贝数 entity_count	1

Entity 4 branched

描述 description	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
分子量 formula_weight	424.4 kDa
来源方法 src_method	man
拷贝数 entity_count	1

Entity 5 branched

描述 description	beta-D-galactopyranose-(1-4)-beta-D-glucopyranose
分子量 formula_weight	342.3 kDa
来源方法 src_method	man
拷贝数 entity_count	2

Entity 6 non-polymer

描述 description	2-acetamido-2-deoxy-beta-D-glucopyranose
分子量 formula_weight	221.2 kDa
来源方法 src_method	man
拷贝数 entity_count	2

Entity 7 non-polymer

描述 description	GLYCEROL
分子量 formula_weight	92.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	16

Entity 8 non-polymer

描述 description	CHLORIDE ION
分子量 formula_weight	35.5 kDa
来源方法 src_method	syn
拷贝数 entity_count	3

Entity 9 non-polymer

描述 description	1,4-DIETHYLENE DIOXIDE
分子量 formula_weight	88.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 10 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	3

Entity 11 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	328

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6. 折叠分类 (SCOP + CATH) 7 domains

SCOP 2.08 (3 domains)

结构域编号 domain_id	d1puua_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.165 — Ribosome inactivating proteins (RIP)
超家族 Superfamily superfamily	d.165.1 — Ribosome inactivating proteins (RIP)
家族 Family family	d.165.1.1 — Plant cytotoxins

结构域编号 domain_id	d1puub3
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.42 — beta-Trefoil
超家族 Superfamily superfamily	b.42.2 — Ricin B-like lectins
家族 Family family	b.42.2.1 — Ricin B-like

结构域编号 domain_id	d1puub4
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.42 — beta-Trefoil
超家族 Superfamily superfamily	b.42.2 — Ricin B-like lectins
家族 Family family	b.42.2.1 — Ricin B-like

CATH v4.4 (4 domains)

结构域编号 domain_id	1puuA01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	420 — Ricin (A subunit); domain 1
同源超家族 H-superfamily homologous superfamily	10 — Ricin (A subunit), domain 1

结构域编号 domain_id	1puuA02
类 Class class	4 — Few Secondary Structures
架构 Architecture architecture	10 — Irregular
拓扑 Topology topology	470 — Ricin (A Subunit), domain 2
同源超家族 H-superfamily homologous superfamily	10 — Ricin (A Subunit), domain 2

结构域编号 domain_id	1puuB01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	80 — Trefoil
拓扑 Topology topology	10 — Trefoil (Acidic Fibroblast Growth Factor, subunit A)
同源超家族 H-superfamily homologous superfamily	50 —

结构域编号 domain_id	1puuB02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	80 — Trefoil
拓扑 Topology topology	10 — Trefoil (Acidic Fibroblast Growth Factor, subunit A)
同源超家族 H-superfamily homologous superfamily	50 —

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7. 引用文献 (1)

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晶胞边长 a length_a	106.278 Å
晶胞边长 b length_b	106.278 Å
晶胞边长 c length_c	312.329 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	12

空间群 space_group	P 65 2 2
空间群编号 int_tables_number	179
晶系 crystal_system	—

分辨率 resolution	2.300 Å
最低分辨率 resolution_low	10.000 Å
R 因子 r_factor	0.2413
R_work r_work	0.2070
R_free r_free	0.2320

fit	/app/data/saxs_computation/pu/1puu/1puu.fit
pddf	/app/data/pr_computation/pu/1puu/1puu.pr.out
profile	/app/data/saxs_computation/pu/1puu/1puu.dat

Mistletoe lectin I in complex with lactose

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 (11)

Entity 1 polymer

聚合体 Polymer

Entity 2 polymer

聚合体 Polymer

Entity 3 branched

Entity 4 branched

Entity 5 branched

Entity 6 non-polymer

Entity 7 non-polymer

Entity 8 non-polymer

Entity 9 non-polymer

Entity 10 non-polymer

Entity 11 water

6. 折叠分类 (SCOP + CATH) 7 domains

SCOP 2.08 (3 domains)

CATH v4.4 (4 domains)

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)