SAXSdb — 8zy4

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	8zy4
沉积日期 deposition_date	2024-06-16
结构标题 title	Sarbecovirus YN2013 Spike Trimer in a Locked Conformation
关键词 keywords	spike protein, VIRAL PROTEIN; VIRAL PROTEIN
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	50.19 Å
回转半径 Rg (电子) rg_electron	49.85 Å
零角强度 I(0) i0	1957100000.00
分子量 molecular_weight	371880.0 kDa
排除体积 excluded_volume	466130 Å³
包络体积 envelope_volume	662770 Å³
水化壳体积 shell_volume	107860 Å³
包络直径 envelope_diameter	163.6 Å
壳层 Rg shell_rg	55.60 Å
包络 Rg envelope_rg	49.35 Å
形状 Rg shape_rg	49.88 Å
总 Rg total_rg	49.94 Å
总原子数 total_atoms	26181
残基数 n_residues	3219
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	160.4 Å
Rg (实空间) rg_real	50.11 Å
Rg 误差 (实空间) rg_real_error	1.53 Å
I(0) (实空间) i0_real	1.9570e+09
I(0) 误差 (实空间) i0_real_error	4.0320e+07
Rg (倒空间) rg_reciprocal	50.25 Å
I(0) (倒空间) i0_reciprocal	1957000000.0000
解质量估计 total_estimate	0.8666
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	56.9 Å
偏度 Skewness skewness	0.284
峰度 Kurtosis kurtosis	-0.439
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	336200000.0000
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: 0.905; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.993; Smooth: 0.557

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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	Spike glycoprotein
分子量 formula_weight	137681.4 kDa
突变 mutation	K946P, V947P
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	26181

MLILFVFLPFIAADTCLNFTNLAAPAYNIASSSRRGVYYPDDIFRSDFLHLVNDYFLPFGSNVTQFFTQGTNIDNPTLPFRDGVYFAATEKSNIVRGWIFGSTLDSTSQSAIILNNSTNLIVRVCNFELCKVPLFVVFKSNNSQLSHLFSDSFNCTFEYVSRAFSLDIREQSGNFVDLREFVFRNRNGFLHIYEGYEAISIVRGLPAGFNVLKPLLKIPFGLNVTSFKTFLAVYRVAAGSISVASSAYYVGYLKPLTFMLSYDLNGTIKNAVDCSQDPLAELKCTIKNFNVSKGIYQTSNFRVSPTREVVRFPNITNRCPFDSIFNASRFPSVYAWERTKISDCVADYTVLYNSTLFSTFKCYGVSPSKLIDLCFTSVYADTFLIRFSEVRQVAPGETGVIADYNYRLPDDFTGCVIAWNTANQDVGSYFYRSHRSTKLKPFERDLSSDENGVRTLSTYDFNPNVPLDYQATRVVVLSFELLNAPATVCGPKLSTELVKNQCVNFNFNGLKGTGVLTSSSKRFQSFQQFGRDASDFTDSVRDPQTLEILDITPCSFGGVSVITPGTNASSEVAVLYQDVNCTDVPTAIRADQLTPAWRVYSTGVNVFQTQAGCLIGAEHVNASYECDIPIGAGICASYHTASTLRSIGQKSIVAYTMSLGAENSIAYANNSIAIPTNFSISVTTEVMPVSMAKTSVDCTMYICGDSQECSNLLLQYGSFCTQLNRALTGVALEQDKNTQEVFAQVKQMYKTPAIKDFGGFNFSQILPDPSKPTKRSFIEDLLFNKVTLADAGFMKQYGECLGDISARDLICAQKFNGLTVLPPLLTDEMIAAYTAALVSGTATAGWTFGAGAALQIPFAMQMAYRFNGIGVTQNVLYENQKQIANQFNKAISQIQESLTTTSTALGKLQDVVNQNAQALNTLVKQLSSNFGAISSVLNDILSRLDPPEAEVQIDRLITGRLQSLQTYVTQQLIRAAEIRASANLAATKMSECVLGQSKRVDFCGRGYHLMSFPQAAPHGVVFLHVTYVPSHEKNFTTAPAICHEGKAYFPREGVFVSNGTSWFITQRNFYSPQIITTDNTFVAGNCDVVIGIINNTVYDPLQPELDSFKEELDKYFKNHTSPDVDLGDISGINASVVNIQKEIDRLNEVAKNLNESLIDLQELGKYEQGSGYIPEAPRDGQAYVRKDGEWVLLSTFLLEVLFQGPGHHHHHHHHSAWSHPQFEKGGGSGGGGSGGSAWSHPQFEKSA

来源 Source

来源生物 organism	BtRs-BetaCoV/YN2013
NCBI 分类编号 ncbi_taxonomy_id	1503303
宿主生物 host_organism	Homo sapiens

Entity 2 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	syn
拷贝数 entity_count	15

Entity 3 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	syn
拷贝数 entity_count	42

Entity 4 non-polymer

描述 description	;3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid ;
分子量 formula_weight	584.7 kDa
来源方法 src_method	syn
拷贝数 entity_count	3

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7. 引用文献 (1)

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晶胞边长 a length_a	1.000 Å
晶胞边长 b length_b	1.000 Å
晶胞边长 c length_c	1.000 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	—

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

分辨率 resolution	2.530 Å
最低分辨率 resolution_low	— Å
R 因子 r_factor	—
R_work r_work	—
R_free r_free	—

分辨率 resolution	2.53 Å
分辨率测定方法 resolution_method	—
颗粒数 num_particles	452110

fit	/app/data/saxs_computation/zy/8zy4/8zy4.fit
pddf	/app/data/pr_computation/zy/8zy4/8zy4.pr.out
profile	/app/data/saxs_computation/zy/8zy4/8zy4.dat

Sarbecovirus YN2013 Spike Trimer in a Locked Conformation

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

冷冻电镜 EM 3D