SAXSdb — 8eee

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	8eee
沉积日期 deposition_date	2022-09-07
结构标题 title	Crystal structure of a NHP anti-ZIKV neutralizing antibody rhMZ104-d in complex with ZIKV E glycoprotein
关键词 keywords	ZIKV, ZIKV-specific, cross-protomer epitopes, VIRAL PROTEIN, VIRAL PROTEIN-IMMUNE SYSTEM complex; VIRAL PROTEIN/IMMUNE SYSTEM
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	51.31 Å
回转半径 Rg (电子) rg_electron	51.76 Å
零角强度 I(0) i0	378859000.00
分子量 molecular_weight	157100.0 kDa
排除体积 excluded_volume	194720 Å³
包络体积 envelope_volume	294090 Å³
水化壳体积 shell_volume	50000 Å³
包络直径 envelope_diameter	175.8 Å
壳层 Rg shell_rg	50.44 Å
包络 Rg envelope_rg	50.73 Å
形状 Rg shape_rg	51.74 Å
总 Rg total_rg	51.78 Å
总原子数 total_atoms	11031
残基数 n_residues	1468
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	175.9 Å
Rg (实空间) rg_real	51.49 Å
Rg 误差 (实空间) rg_real_error	2.34 Å
I(0) (实空间) i0_real	3.7890e+08
I(0) 误差 (实空间) i0_real_error	7.6550e+06
Rg (倒空间) rg_reciprocal	51.14 Å
I(0) (倒空间) i0_reciprocal	378700000.0000
解质量估计 total_estimate	0.8598
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	1
主峰位置 r_peak_primary	56.8 Å
偏度 Skewness skewness	0.312
峰度 Kurtosis kurtosis	-0.631
角度范围 angular_range	— – 0.1550 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	12790000.0000
实空间数据点数 n_real_points	32
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.873; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.814; Smooth: 0.739

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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	Envelope protein E
分子量 formula_weight	44214.1 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	Z,E
原子数 atom_count	11031

IRCIGVSNRDFVEGMSGGTWVDVVLEHGGCVTVMAQDKPTVDIELVTTTVSNMAEVRSYCYEASISDMASDSRCPTQGEAYLDKQSDTQYVCKRTLVDRGWGNGCGLFGKGSLVTCAKFACSKKMTGKSIQPENLEYRIMLSVHGSQHSGMIVNDTGHETDENRAKVEITPNSPRAEATLGGFGSLGLDCEPRTGLDFSDLYYLTMNNKHWLVHKEWFHDIPLPWHAGADTGTPHWNNKEALVEFKDAHAKRQTVVVLGSQEGAVHTALAGALEAEMDGAKGRLSSGHLKCRLKMDKLRLKGVSYSLCTAAFTFTKIPAETLHGTVTVEVQYAGTDGPCKVPAQMAVDMQTLTPVGRLITANPVITESTENSKMMLELDPPFGDSYIVIGVGEKKITHHWHRSGS

来源 Source

来源生物 organism	Zika virus ZIKV/H. sapiens/FrenchPolynesia/10087PF/2013
NCBI 分类编号 ncbi_taxonomy_id	2043570
宿主生物 host_organism	Insect cell expression vector pTIE1

Entity 2 polymer

描述 description	rhMZ104-D antibody light chain
分子量 formula_weight	23542.0 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	L,B

QPVLTQPPSLSASPGASARLPCTLSSDLSVGSKNMYWYQQKPGSAPRLFLYYYSDSDKQLGPGVPNRVSGSKETSSNTAFLLISGLQPEDEADYYCQVYDSSANWVFGGGTRLTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVEVAWKADGSAVNAGVETTKPSKQSNNKYAASSYLSLTSDQWKSHKSYSCQVTHEGSTVEKTVAPAE

来源 Source

来源生物 organism	Macaca mulatta
通用名 common_name	Rhesus monkey
NCBI 分类编号 ncbi_taxonomy_id	9544
宿主生物 host_organism	Homo sapiens

Entity 3 polymer

描述 description	rhMZ104-D antibody heavy chain
分子量 formula_weight	24472.4 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	H,A

EVQLVESGGGLAKPGGSLRLSCAASGFTFSDYYMDWVRQAPGKGLEWVSRISNGGGSTWYADSVKGRFTISRENAKNTLYLQMNSLRAEDTAVYYCARERYCSGGVCYAGTKYFDYWGQGVLVTVSSASTKGPSVFPLAPSSRSTSESTAALGCLVKDYFPEPVTVSWNSGSLTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYVCNVNHKPSNTKVDKRVEIK

来源 Source

来源生物 organism	Macaca mulatta
通用名 common_name	Rhesus monkey
NCBI 分类编号 ncbi_taxonomy_id	9544
宿主生物 host_organism	Homo sapiens

Entity 4 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	2

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6. 折叠分类 (SCOP + CATH) 8 domains

CATH v4.4 (8 domains)

结构域编号 domain_id	8eeeA01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	60 — Sandwich
拓扑 Topology topology	40 — Immunoglobulin-like
同源超家族 H-superfamily homologous superfamily	10 — Immunoglobulins

结构域编号 domain_id	8eeeA02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	60 — Sandwich
拓扑 Topology topology	40 — Immunoglobulin-like
同源超家族 H-superfamily homologous superfamily	10 — Immunoglobulins

结构域编号 domain_id	8eeeB01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	60 — Sandwich
拓扑 Topology topology	40 — Immunoglobulin-like
同源超家族 H-superfamily homologous superfamily	10 — Immunoglobulins

结构域编号 domain_id	8eeeB02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	60 — Sandwich
拓扑 Topology topology	40 — Immunoglobulin-like
同源超家族 H-superfamily homologous superfamily	10 — Immunoglobulins

结构域编号 domain_id	8eeeE01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	60 — Sandwich
拓扑 Topology topology	40 — Immunoglobulin-like
同源超家族 H-superfamily homologous superfamily	350 —

结构域编号 domain_id	8eeeH01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	60 — Sandwich
拓扑 Topology topology	40 — Immunoglobulin-like
同源超家族 H-superfamily homologous superfamily	10 — Immunoglobulins

结构域编号 domain_id	8eeeL01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	60 — Sandwich
拓扑 Topology topology	40 — Immunoglobulin-like
同源超家族 H-superfamily homologous superfamily	10 — Immunoglobulins

结构域编号 domain_id	8eeeZ01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	60 — Sandwich
拓扑 Topology topology	40 — Immunoglobulin-like
同源超家族 H-superfamily homologous superfamily	350 —

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7. 引用文献 (1)

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晶胞边长 a length_a	85.320 Å
晶胞边长 b length_b	130.420 Å
晶胞边长 c length_c	109.710 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	104.17 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	4

空间群 space_group	P 1 21 1
空间群编号 int_tables_number	4
晶系 crystal_system	—

分辨率 resolution	2.819 Å
最低分辨率 resolution_low	14.989 Å
R 因子 r_factor	0.2196
R_work r_work	0.2168
R_free r_free	0.2751

fit	/app/data/saxs_computation/ee/8eee/8eee.fit
pddf	/app/data/pr_computation/ee/8eee/8eee.pr.out
profile	/app/data/saxs_computation/ee/8eee/8eee.dat

Crystal structure of a NHP anti-ZIKV neutralizing antibody rhMZ104-d in complex with ZIKV E glycoprotein

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 (4)

Entity 1 polymer

聚合体 Polymer

来源 Source

Entity 2 polymer

聚合体 Polymer

来源 Source

Entity 3 polymer

聚合体 Polymer

来源 Source

Entity 4 non-polymer

6. 折叠分类 (SCOP + CATH) 8 domains

CATH v4.4 (8 domains)

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)