1gsl

LECTIN (FOURTH ISOLATED FROM (GRIFFONIA SIMPLICIFOLIA)) COMPLEX WITH Y HUMAN BLOOD GROUP DETERMINANT

Method: X-RAY DIFFRACTION D_max: 59.0 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	1gsl
沉积日期 deposition_date	1996-06-15
结构标题 title	LECTIN (FOURTH ISOLATED FROM (GRIFFONIA SIMPLICIFOLIA)) COMPLEX WITH Y HUMAN BLOOD GROUP DETERMINANT
关键词 keywords	GLYCOPROTEIN, LECTIN, MANGANESE; LECTIN
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	18.44 Å
回转半径 Rg (电子) rg_electron	17.14 Å
零角强度 I(0) i0	13484200.00
分子量 molecular_weight	28129.0 kDa
排除体积 excluded_volume	35331 Å³
包络体积 envelope_volume	39098 Å³
水化壳体积 shell_volume	18669 Å³
包络直径 envelope_diameter	60.4 Å
壳层 Rg shell_rg	23.84 Å
包络 Rg envelope_rg	17.48 Å
形状 Rg shape_rg	17.12 Å
总 Rg total_rg	18.23 Å
总原子数 total_atoms	1991
残基数 n_residues	242
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	59.0 Å
Rg (实空间) rg_real	18.32 Å
Rg 误差 (实空间) rg_real_error	0.32 Å
I(0) (实空间) i0_real	1.3480e+07
I(0) 误差 (实空间) i0_real_error	1.6630e+05
Rg (倒空间) rg_reciprocal	18.34 Å
I(0) (倒空间) i0_reciprocal	13480000.0000
解质量估计 total_estimate	0.8098
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	24.2 Å
偏度 Skewness skewness	0.112
峰度 Kurtosis kurtosis	-0.384
角度范围 angular_range	— – 0.4300 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	3397000.0000
实空间数据点数 n_real_points	74
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.845; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.989; Smooth: 0.000

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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 (6)

Entity 1 polymer

描述 description	GRIFFONIA SIMPLICIFOLIA LECTIN 4
分子量 formula_weight	26816.7 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	2154

QNTVNFTYPDFWSYSLKNGTEITFLGDATRIPGALQLTKTDANGNPVRSSAGQASYSEPVFLWDSTGKAASFYTSFTFLLKNYGAPTADGLAFFLAPVDSSVKDYGGFLGLFRHETAADPSKNQVVAVEFDTWINKDWNDPPYPHIGIDVNSIVSVATTRWENDDAYGSSIATAHITYDARSKILTVLLSYEHGRDYILSHVVDLAKVLPQKVRIGFSAGVGYDEVTYILSWHFFSTLDGTNK

Entity 2 branched

描述 description	;alpha-L-fucopyranose-(1-2)-beta-D-galactopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]methyl 2-acetamido-2-deoxy-beta-D-glucopyranoside ;
分子量 formula_weight	689.7 kDa
来源方法 src_method	man
拷贝数 entity_count	1

Entity 3 branched

描述 description	;beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]2-acetamido-2-deoxy-beta-D-glucopyranose ;
分子量 formula_weight	732.7 kDa
来源方法 src_method	man
拷贝数 entity_count	1

Entity 4 non-polymer

描述 description	MANGANESE (II) ION
分子量 formula_weight	54.9 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 5 non-polymer

描述 description	CALCIUM ION
分子量 formula_weight	40.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 6 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	163

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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	d1gsla_
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.29 — Concanavalin A-like lectins/glucanases
超家族 Superfamily superfamily	b.29.1 — Concanavalin A-like lectins/glucanases
家族 Family family	b.29.1.1 — Legume lectins

CATH v4.4 (1 domains)

结构域编号 domain_id	1gslA00
类 Class class	2 — Mainly Beta
架构 Architecture architecture	60 — Sandwich
拓扑 Topology topology	120 — Jelly Rolls
同源超家族 H-superfamily homologous superfamily	200 —

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7. 引用文献 (2)

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晶胞边长 a length_a	78.900 Å
晶胞边长 b length_b	78.900 Å
晶胞边长 c length_c	89.100 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	8

空间群 space_group	P 42 21 2
空间群编号 int_tables_number	94
晶系 crystal_system	—

分辨率 resolution	2.000 Å
最低分辨率 resolution_low	40.000 Å
R 因子 r_factor	0.1854
R_work r_work	0.1854
R_free r_free	0.2420

fit	/app/data/saxs_computation/gs/1gsl/1gsl.fit
pddf	/app/data/pr_computation/gs/1gsl/1gsl.pr.out
profile	/app/data/saxs_computation/gs/1gsl/1gsl.dat