9ea0

Structure of the prefusion HKU5-19s Spike trimer (conformation 1)

Method: ELECTRON MICROSCOPY D_max: 159.5 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	9ea0
沉积日期 deposition_date	2024-11-09
结构标题 title	Structure of the prefusion HKU5-19s Spike trimer (conformation 1)
关键词 keywords	;MERS-related HKU5 coronaviruses, MERSr-CoV, Spike glycoprotein, fusion protein, Structural Genomics, Seattle Structural Genomics Center for Infectious Disease, SSGCID, 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	51.42 Å
回转半径 Rg (电子) rg_electron	51.03 Å
零角强度 I(0) i0	2383610000.00
分子量 molecular_weight	409350.0 kDa
排除体积 excluded_volume	511760 Å³
包络体积 envelope_volume	736180 Å³
水化壳体积 shell_volume	116400 Å³
包络直径 envelope_diameter	160.5 Å
壳层 Rg shell_rg	57.21 Å
包络 Rg envelope_rg	50.42 Å
形状 Rg shape_rg	51.05 Å
总 Rg total_rg	51.14 Å
总原子数 total_atoms	28788
残基数 n_residues	3555
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	159.5 Å
Rg (实空间) rg_real	51.26 Å
Rg 误差 (实空间) rg_real_error	1.51 Å
I(0) (实空间) i0_real	2.3840e+09
I(0) 误差 (实空间) i0_real_error	4.7540e+07
Rg (倒空间) rg_reciprocal	51.54 Å
I(0) (倒空间) i0_reciprocal	2384000000.0000
解质量估计 total_estimate	0.8741
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	61.7 Å
偏度 Skewness skewness	0.193
峰度 Kurtosis kurtosis	-0.544
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	334300000.0000
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: 0.941; Stabil: 0.998; Sysdev: 1.000; Positv: 1.000; Valcen: 0.983; Smooth: 0.560

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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 (11)

Entity 1 polymer

描述 description	Spike glycoprotein
分子量 formula_weight	150750.7 kDa
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	30002

MGILPSPGMPALLSLVSLLSVLLMGCVAETGTQSVDMGTTGSGNCIESQVQPDFFETARNTWPLSIDTSKAEGVIYPNGKSYSNITLTYTGLYPKANDLGKQYVFSDGHSSPGTLSRLFVSNYSRQVEPFDSGFVVRIGAAANKTGTTIISQSTNRPIKKIYPAFMLGHSVGNYTPTNITGRYLNHTLVILPDGCGTLVHAFYCILQPRTQAYCAGASTFTSVTVWDTPASDCANSQSYNRLANLNAFKLYFDLINCTFRYNYTITEDENAEWFGITQDTQGVHLYSSRKENVFRNNMFHFATLPVYQKILYYTVIPRSIRSPFNDRKAWAAFYIYKLHPLTYLLNFDVEGYITKAVDCGYDDLAQLQCSYQSFDVETGVYSVSSFEASPRGEFIEQATTQECDFTPMLTGTPPPIYNFKRLVFTNCNYNLTKLLSLFQVSEFSCHQVSPSSLATGCYSSLTVDYFAYSTDMSSYLQPGSAGEIVQFNYKQDFSNPTCRVLATVPQNLTTITKPSNYAYLTECYKTSAYGKNYLYNAPGGYTPCLSLASRGFSTKYQSHSDGELTTTGYIYPVTGNLQMAFIISVQYGTDTNSVCPMQALRNDTSIEDKLDVCVEYSLHGITGRGVFHNCTSVGLRNQRFVYDTFDNLVGYHSYNGNYYCVRPCVSVPVSVIYDKVSNSHATLFGSVACSHVTTMMSQFSRMTKTNLLARTTPGPLQTVVGCAMGFINTSMVVDECQLPLGQSLCAIPPNPSARLARASSGVTDVFQIATLNFTSPLTLAPINSTGFVVAVPTNFTFGVTQEYIETTIQKITVDCKQYVCNGFKKCEELLTEYGQFCSKINQALHGANLRQDESIANLFSSIKTQNTQPLQAGLNGDFNLTMLQIPQVTTGERKYRSAIEDLLFNKVTIADPGYMQGYDECMQQGPQSARDLICAQYVAGYKVLPPLYDPYMEAAYTSSLLGSIAGASWTAGLSSFAAIPFAQSIFYRLNGVGITQQVLSENQKIIANKFNQALGAMQTGFTTTNLAFNKVQDAVNANAMALSKLAAELSNTFGAISSSISDILARLDPPEQEAQIDRLINGRLTSLNAFVAQQLVRTEAAARSAQLAQDKVNECVKSQSKRNGFCGTGTHIVSFAINAPNGLYFFHVGYQPTSHVNATAAYGLCNTENPPKCIAPIGGYFVLNQTTSTVANSEQQWYYTGSSFFHPEPITEVNSKYVSMDVKFENLTNKLPPPLLSNTTDLDFKEELEEFFKNVSSQGPNFQEISKINTTLLNLNTELMVLSEVVKQLNESYIDLKELGNYTFYQKGSGYIPEAPRDGQAYVRKDGEWVLLSTFLGGSGLNDIFEAQKIEWHEGGSHHHHHHHH

来源 Source

来源生物 organism	Pipistrellus bat coronavirus HKU5
NCBI 分类编号 ncbi_taxonomy_id	694008
宿主生物 host_organism	Homo sapiens

Entity 2 branched

描述 description	;alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)]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	1600.4 kDa
来源方法 src_method	man
拷贝数 entity_count	3

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	30

Entity 4 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	3

Entity 5 branched

描述 description	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	586.5 kDa
来源方法 src_method	man
拷贝数 entity_count	3

Entity 6 branched

描述 description	;beta-D-mannopyranose-(1-4)-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	732.7 kDa
来源方法 src_method	syn
拷贝数 entity_count	3

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	syn
拷贝数 entity_count	9

Entity 8 non-polymer

描述 description	ZINC ION
分子量 formula_weight	65.4 kDa
来源方法 src_method	syn
拷贝数 entity_count	6

Entity 9 non-polymer

描述 description	FOLIC ACID
分子量 formula_weight	441.4 kDa
来源方法 src_method	nat
拷贝数 entity_count	3

Entity 10 non-polymer

描述 description	LINOLEIC ACID
分子量 formula_weight	280.4 kDa
来源方法 src_method	syn
拷贝数 entity_count	3

Entity 11 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	1214

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

fit	/app/data/saxs_computation/ea/9ea0/9ea0.fit
pddf	/app/data/pr_computation/ea/9ea0/9ea0.pr.out
profile	/app/data/saxs_computation/ea/9ea0/9ea0.dat