SAXSdb — 1ms8

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1ms8
沉积日期 deposition_date	2002-09-19
结构标题 title	Triclinic form of Trypanosoma cruzi trans-sialidase, in complex with 3-deoxy-2,3-dehydro-N-acetylneuraminic acid (DANA)
关键词 keywords	sialidase, trans-glycosylation, protein-carbohydrate interactions, beta-propeller, Hydrolase; HYDROLASE
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	42.47 Å
回转半径 Rg (电子) rg_electron	42.16 Å
零角强度 I(0) i0	280220000.00
分子量 molecular_weight	137730.0 kDa
排除体积 excluded_volume	172210 Å³
包络体积 envelope_volume	230330 Å³
水化壳体积 shell_volume	44127 Å³
包络直径 envelope_diameter	135.0 Å
壳层 Rg shell_rg	50.09 Å
包络 Rg envelope_rg	40.68 Å
形状 Rg shape_rg	42.14 Å
总 Rg total_rg	42.58 Å
总原子数 total_atoms	9718
残基数 n_residues	1247
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	134.9 Å
Rg (实空间) rg_real	42.43 Å
Rg 误差 (实空间) rg_real_error	1.37 Å
I(0) (实空间) i0_real	2.8020e+08
I(0) 误差 (实空间) i0_real_error	5.2980e+06
Rg (倒空间) rg_reciprocal	42.47 Å
I(0) (倒空间) i0_reciprocal	280200000.0000
解质量估计 total_estimate	0.8667
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	3
主峰位置 r_peak_primary	65.6 Å
偏度 Skewness skewness	0.092
峰度 Kurtosis kurtosis	-0.898
角度范围 angular_range	— – 0.1850 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	88480000.0000
实空间数据点数 n_real_points	38
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.809; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.935; Smooth: 0.901

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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 (3)

Entity 1 polymer

描述 description	trans-sialidase
分子量 formula_weight	71389.3 kDa
EC 编号 ec_number	3.2.1.18
突变 mutation	N58F, S495K, V496G, E520K, D593G, I597D, H599R
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	A,B
原子数 atom_count	10704

MGGSHHHHHHGMASLAPGSSRVELFKRQSSKVPFEKDGKVTERVVHSFRLPALVNVDGVMVAIADARYETSFDNSLIDTVAKYSVDDGETWETQIAIKNSRASSVSRVVDPTVIVKGNKLYVLVGSYNSSRSYWTSHGDARDWDILLAVGEVTKSTAGGKITASIKWGSPVSLKEFFPAEMEGMHTNQFLGGAGVAIVASNGNLVYPVQVTNKKKQVFSKIFYSEDEGKTWKFGKGRSAFGCSEPVALEWEGKLIINTRVDYRRRLVYESSDMGNTWLEAVGTLSRVWGPSPKSNQPGSQSSFTAVTIEGMRVMLFTHPLNFKGRWLRDRLNLWLTDNQRIYNVGQVSIGDENSAYSSVLYKDDKLYCLHEINSNEVYSLVFARLVGELRIIKSVLQSWKNWDSHLSSICTPADPAASSSERGCGPAVTTVGLVGFLSHSATKTEWEDAYRCVNASTANAERVPNGLKFAGVGGGALWPVSQQGQNQRYHFANHAFTLVASVTIHEVPKGASPLLGASLDSSGGKKLLGLSYDKRHQWQPIYGSTPVTPTGSWEMGKRYHVVLTMANKIGSVYIDGEPLEGSGQTVVPDERTPDISHFYVGGYKRSGMPTDSRVTVNNVLLYNRQLNAEEIRTLFLSQDLIGTEAHMD

来源 Source

来源生物 organism	Trypanosoma cruzi
NCBI 分类编号 ncbi_taxonomy_id	5693
宿主生物 host_organism	Escherichia coli

Entity 2 non-polymer

描述 description	2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID
分子量 formula_weight	291.3 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 3 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	809

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6. 折叠分类 (SCOP + CATH) 8 domains

SCOP 2.08 (4 domains)

结构域编号 domain_id	d1ms8a1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.29 — Concanavalin A-like lectins/glucanases
超家族 Superfamily superfamily	b.29.1 — Concanavalin A-like lectins/glucanases
家族 Family family	b.29.1.15 — Trypanosoma sialidase, C-terminal domain

结构域编号 domain_id	d1ms8a2
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.68 — 6-bladed beta-propeller
超家族 Superfamily superfamily	b.68.1 — Sialidases
家族 Family family	b.68.1.1 — Sialidases (neuraminidases)

结构域编号 domain_id	d1ms8b1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.29 — Concanavalin A-like lectins/glucanases
超家族 Superfamily superfamily	b.29.1 — Concanavalin A-like lectins/glucanases
家族 Family family	b.29.1.15 — Trypanosoma sialidase, C-terminal domain

结构域编号 domain_id	d1ms8b2
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.68 — 6-bladed beta-propeller
超家族 Superfamily superfamily	b.68.1 — Sialidases
家族 Family family	b.68.1.1 — Sialidases (neuraminidases)

CATH v4.4 (4 domains)

结构域编号 domain_id	1ms8A01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	120 — 6 Propeller
拓扑 Topology topology	10 — Neuraminidase
同源超家族 H-superfamily homologous superfamily	10 —

结构域编号 domain_id	1ms8A02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	60 — Sandwich
拓扑 Topology topology	120 — Jelly Rolls
同源超家族 H-superfamily homologous superfamily	200 —

结构域编号 domain_id	1ms8B01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	120 — 6 Propeller
拓扑 Topology topology	10 — Neuraminidase
同源超家族 H-superfamily homologous superfamily	10 —

结构域编号 domain_id	1ms8B02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	60 — Sandwich
拓扑 Topology topology	120 — Jelly Rolls
同源超家族 H-superfamily homologous superfamily	200 —

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7. 引用文献 (1)

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晶胞边长 a length_a	51.502 Å
晶胞边长 b length_b	74.181 Å
晶胞边长 c length_c	87.574 Å
晶胞夹角 α angle_alpha	86.10 °
晶胞夹角 β angle_beta	84.20 °
晶胞夹角 γ angle_gamma	88.20 °
晶胞分子数 Z z_pdb	2

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	19.880 Å
R 因子 r_factor	0.1661
R_work r_work	0.1632
R_free r_free	0.2222

fit	/app/data/saxs_computation/ms/1ms8/1ms8.fit
pddf	/app/data/pr_computation/ms/1ms8/1ms8.pr.out
profile	/app/data/saxs_computation/ms/1ms8/1ms8.dat

Triclinic form of Trypanosoma cruzi trans-sialidase, in complex with 3-deoxy-2,3-dehydro-N-acetylneuraminic acid (DANA)

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