SAXSdb — 1jsi

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1jsi
沉积日期 deposition_date	2001-08-17
结构标题 title	CRYSTAL STRUCTURE OF H9 HAEMAGGLUTININ BOUND TO LSTC RECEPTOR ANALOG
关键词 keywords	influenza, receptor complex, fusion protein, Viral protein; VIRAL 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	36.73 Å
回转半径 Rg (电子) rg_electron	37.34 Å
零角强度 I(0) i0	52867400.00
分子量 molecular_weight	56001.0 kDa
排除体积 excluded_volume	69320 Å³
包络体积 envelope_volume	92365 Å³
水化壳体积 shell_volume	24565 Å³
包络直径 envelope_diameter	131.0 Å
壳层 Rg shell_rg	35.59 Å
包络 Rg envelope_rg	37.52 Å
形状 Rg shape_rg	37.33 Å
总 Rg total_rg	37.26 Å
总原子数 total_atoms	3931
残基数 n_residues	477
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	124.1 Å
Rg (实空间) rg_real	38.12 Å
Rg 误差 (实空间) rg_real_error	0.53 Å
I(0) (实空间) i0_real	5.2800e+07
I(0) 误差 (实空间) i0_real_error	8.2060e+05
Rg (倒空间) rg_reciprocal	37.06 Å
I(0) (倒空间) i0_reciprocal	52840000.0000
解质量估计 total_estimate	0.4919
解质量评级 solution_quality	SUSPICIOUS a SUSPICIOUS solution
P(r) 峰数 n_peaks	1
主峰位置 r_peak_primary	23.1 Å
偏度 Skewness skewness	0.615
峰度 Kurtosis kurtosis	-0.501
角度范围 angular_range	— – 0.2150 Å⁻¹
当前正则化参数 α current_alpha	2.8180
最高正则化参数 α highest_alpha	3900000.0000
实空间数据点数 n_real_points	44
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.462; Stabil: 0.947; Sysdev: 0.000; Positv: 1.000; Valcen: 0.128; Smooth: 0.041

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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 (7)

Entity 1 polymer

描述 description	HAEMAGGLUTININ (HA1 CHAIN)
分子量 formula_weight	35456.9 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	4073

DKICIGYQSTNSTETVDTLTETNVPVTHAKELLHTSHNGMLCATNLGHPLILDTCTIEGLIYGNPSCDLLLGGREWSYIVERPSAVNGMCYPGNVENLEELRSLFSSASSYQRIQIFPDTIWNVSYSGTSSACSDSFYRSMRWLTQKNNAYPIQDAQYTNNRGKSILFMWGINHPPTDTVQTNLYTRTDTTTSVTTEDINRTFKPVIGPRPLVNGLHGRIDYYWSVLKPGQTLRVRSNGNLIAPWYGHILSGESHGRILKTDLNSGNCVVQCQTERGGLNTTLPFHNVSKYAFGNCPKYVGVKSLKLAVGLRNVPARSS

Entity 2 polymer

描述 description	HAEMAGGLUTININ (HA2 CHAIN)
分子量 formula_weight	20038.4 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

GLFGAIAGFIEGGWPGLVAGWYGFQHSNDQGVGMAADSDSTQKAIDKITSKVNNIVDKMNKQYGIIDHEFSEIETRLNMINNKIDDQIQDIWTYNAELLVLLENQKTLDEHDANVNNLYNKVKRALGSNAMEDGKGCFELYHKCDDQCMETIRNGTYNRRKYKEESKLERQKIEGI

Entity 3 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	3

Entity 4 branched

描述 description	;2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose ;
分子量 formula_weight	627.6 kDa
来源方法 src_method	man
拷贝数 entity_count	1

Entity 5 branched

描述 description	;N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-galactopyranose-(1-4)-alpha-D-glucopyranose ;
分子量 formula_weight	998.9 kDa
来源方法 src_method	man
拷贝数 entity_count	1

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	1

Entity 7 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	142

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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	d1jsia_
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.19 — Viral protein domain
超家族 Superfamily superfamily	b.19.1 — Viral protein domain
家族 Family family	b.19.1.2 — Influenza hemagglutinin headpiece

结构域编号 domain_id	d1jsib_
类 Class class	h — Coiled coil proteins
折叠类型 Fold fold	h.3 — Stalk segment of viral fusion proteins
超家族 Superfamily superfamily	h.3.1 — Influenza hemagglutinin (stalk)
家族 Family family	h.3.1.1 — Influenza hemagglutinin (stalk)

CATH v4.4 (3 domains)

结构域编号 domain_id	1jsiA01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	209 — Hemagglutinin (Ha1 Chain); Chain: A; domain 1
同源超家族 H-superfamily homologous superfamily	20 — Haemagglutinin, alpha/beta domain, HA1 chain

结构域编号 domain_id	1jsiA02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	10 — Ribbon
拓扑 Topology topology	77 — Hemagglutinin; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Hemagglutinin Chain A, Domain 2

结构域编号 domain_id	1jsiB00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	20 — Hemagglutinin Ectodomain; Chain B
同源超家族 H-superfamily homologous superfamily	10 —

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7. 引用文献 (1)

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晶胞边长 a length_a	108.577 Å
晶胞边长 b length_b	108.577 Å
晶胞边长 c length_c	149.409 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	6

空间群 space_group	P 63
空间群编号 int_tables_number	173
晶系 crystal_system	—

分辨率 resolution	2.400 Å
最低分辨率 resolution_low	40.000 Å
R 因子 r_factor	0.2020
R_work r_work	0.2020
R_free r_free	0.2350

fit	/app/data/saxs_computation/js/1jsi/1jsi.fit
pddf	/app/data/pr_computation/js/1jsi/1jsi.pr.out
profile	/app/data/saxs_computation/js/1jsi/1jsi.dat

CRYSTAL STRUCTURE OF H9 HAEMAGGLUTININ BOUND TO LSTC RECEPTOR ANALOG

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 (7)

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 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 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)