SAXSdb — 8sak

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	8sak
沉积日期 deposition_date	2023-04-01
结构标题 title	BtCoV-422 in complex with neutralizing antibody JC57-11
关键词 keywords	;coronavirus, MERS, neutralizing, antibody, MERS-like, merbecovirus, bat, virus, CDRH3, RBD, VIRAL PROTEIN, VIRAL PROTEIN-IMMUNE SYSTEM complex ;; VIRAL PROTEIN/IMMUNE SYSTEM
实验方法 method	ELECTRON MICROSCOPY

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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	51.50 Å
回转半径 Rg (电子) rg_electron	51.26 Å
零角强度 I(0) i0	2362100000.00
分子量 molecular_weight	405480.0 kDa
排除体积 excluded_volume	506350 Å³
包络体积 envelope_volume	709070 Å³
水化壳体积 shell_volume	112970 Å³
包络直径 envelope_diameter	193.2 Å
壳层 Rg shell_rg	56.41 Å
包络 Rg envelope_rg	50.80 Å
形状 Rg shape_rg	51.27 Å
总 Rg total_rg	51.37 Å
总原子数 total_atoms	28520
残基数 n_residues	3580
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	179.0 Å
Rg (实空间) rg_real	51.45 Å
Rg 误差 (实空间) rg_real_error	1.80 Å
I(0) (实空间) i0_real	2.3620e+09
I(0) 误差 (实空间) i0_real_error	4.8840e+07
Rg (倒空间) rg_reciprocal	51.54 Å
I(0) (倒空间) i0_reciprocal	2362000000.0000
解质量估计 total_estimate	0.7935
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	57.8 Å
偏度 Skewness skewness	0.352
峰度 Kurtosis kurtosis	-0.223
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	385000000.0000
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: 0.771; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; 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 (7)

Entity 1 polymer

描述 description	Spike glycoprotein
分子量 formula_weight	142101.1 kDa
突变 mutation	A885P, A1056P, V1057P
来源方法 src_method	man
拷贝数 entity_count	3

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B,C
原子数 atom_count	28520

MRLSVCLLMFLLTPIKGDVDSGPPSSATSCKEADMRNSSSEFFNKQWPMPINASKADGIIYPTGKSYSNISLTLQGLFPKHGDLGEQYIYSVGHSDSNYDYLGKLFVSDYATKVVPFNNGFVVRIGAAANATGSVIISTVQKTIKKIYPAFMLGSSVGNFSNGVSGRYFNHTLLLLPDGCGTRLWALYCVIEPRNGSYCPGNSNYNTFAVFDTPHTDCTSAGYNTNATLNSFKEYFDLQNCSFIYSFNITEDENAEWFGITQNTQGVHLYSSRKGDLYGSNMFLFATLPVYDGIKYYTVIPRSIRSKYSERQAWAAFYIYSLHKLTYLLDFSVDGYIRRAVDCGHDDLSQLYCSYESFDVGSGVYSVSSFEVHSRGQFIEQPNSVECDFTKLLSGTPPQVYNFNRLVFTNCNYNLTKLLSLFMVNEFSCDGISPDAIARGCYSSLTVDYFAYPLSMKSYMQPGSAGVISQYNYKQSFANPTCRIFATAPANLTITKPSSYSFISKCSRLTGDNSHIETPIVINPGEYSICKNFAPNGFSQDGDYFTRQLSQLEGGGILVGVGSVTPMTDTLQMGFIISVQYGTDTNSVCPMMDLGNSTTITDKLGVCVEYNLYGVSGRGVFINCTAVGVKQQRFVYDGFDNLIGYYSDDGNYYCVRPCVSVPLSVVYDKTTNSHATIFGSVACEHITTMLHQFSRTTQASLRMRDVSNSGPLQTAVGCVIGLVNSSMVVDNCQLPLGQSLCAVPSTTRSSSQLQLATINYTQPQLLSPLNSSGFVVQVPTNFSFGITQEYIQTTIQKVTVDCKQYVCNGFQKCEQLLREYGQFCAKINQALHGANLMQDESVANLFSDIKTHKSQPLNAGLNGDFNLTLLQVPQVSTSQYSHRSPIEDLLFNKVTIADPGYMQGYDDCMKQGPPSARDLICAQYVAGYKVLPPLYDPNMEGAYTSSLLGSIAGAGWTAGLSSFAAIPFAQSIFYRMNGIGITQQVLSENQKLIANKFNQALGAMQTGFTTTNLAFSKVQDAVNANAQALSKLASELSNTFGAISSSISDILKRLDPPEQEAQIDRLINGRLTSLNAFVAQQLVRSETAARSAQLASDKVNECVKSQSKRNGFCGSGTHIVSFVINAPNGFYFFHVGYVPTNHVNVTAAYGLCNTDTPPRCIAPIDGYFVLNNTTTRDVVDQWYYTGSSFFNPEPITMANARYVSQDVKFENLTNQLPPPLLNNQTDLDFKEELEEFFKNVSSQGPNFQEISKINTTLLDLSTEMKVLNEVVKQLNESYIDLKELGNYSY

来源 Source

来源生物 organism	unclassified Merbecovirus
NCBI 分类编号 ncbi_taxonomy_id	2664183
宿主生物 host_organism	Homo sapiens

Entity 2 polymer

描述 description	JC57-11 Fab heavy chain
分子量 formula_weight	25037.1 kDa
来源方法 src_method	man
拷贝数 entity_count	1

聚合体 Polymer

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

EVQLLESGPGVVRPSETLSLSCAVSGGSISDSYRWSWIRQPPGKGLEWVGYIFATGTTTNYNPSLKSRVTISKDTSKNQFSLKLSSVTAADTAVYYCAREPFKYCSGGVCYAHKDNSLDVWGQGVLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCDKG

来源 Source

来源生物 organism	Macaca
NCBI 分类编号 ncbi_taxonomy_id	9539
宿主生物 host_organism	Homo sapiens

Entity 3 polymer

描述 description	JC57-11 Fab light chain
分子量 formula_weight	23264.7 kDa
来源方法 src_method	man
拷贝数 entity_count	1

聚合体 Polymer

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

VHSEIVMTQSPATLSLSPGERATLSCRASQSVSSNLAWYQQKPGQAPRLLIHSASSRATGIPDRFSGSGSGTEFSLTISSLEAEDVGVYHCYQHSSGYTFGPGTKLDIKRTVAAPSVFIFPPSEDQVKSGTVSVVCLLNNFYPREASVKWKVDGALKTGNSQESVTEQDSKDNTYSLSSTLTLSSTEYQSHKVYACEVTHQGLSSPVTKSFNRGEC

来源 Source

来源生物 organism	Macaca
NCBI 分类编号 ncbi_taxonomy_id	9539
宿主生物 host_organism	Homo sapiens

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	12

Entity 5 branched

描述 description	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]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	3

Entity 6 branched

描述 description	;alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose ;
分子量 formula_weight	910.8 kDa
来源方法 src_method	man
拷贝数 entity_count	1

Entity 7 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	18

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7. 引用文献 (1)

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分辨率 resolution	3.00 Å
分辨率测定方法 resolution_method	—
颗粒数 num_particles	57821

fit	/app/data/saxs_computation/sa/8sak/8sak.fit
pddf	/app/data/pr_computation/sa/8sak/8sak.pr.out
profile	/app/data/saxs_computation/sa/8sak/8sak.dat

BtCoV-422 in complex with neutralizing antibody JC57-11

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

冷冻电镜 EM 3D

5. 实体与聚合体信息 (7)

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 branched

Entity 5 branched

Entity 6 branched

Entity 7 non-polymer

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)