SAXSdb — 2ha2

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	2ha2
沉积日期 deposition_date	2006-06-12
结构标题 title	Crystal structure of mouse acetylcholinesterase complexed with succinylcholine
关键词 keywords	HYDROLASE FOLD, SERINE ESTERASE, ACETYLCHOLINESTERASE, HOMODIMER, GLYCOSYLATED PROTEIN, 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	38.01 Å
回转半径 Rg (电子) rg_electron	37.86 Å
零角强度 I(0) i0	209670000.00
分子量 molecular_weight	119830.0 kDa
排除体积 excluded_volume	150650 Å³
包络体积 envelope_volume	183690 Å³
水化壳体积 shell_volume	42051 Å³
包络直径 envelope_diameter	142.1 Å
壳层 Rg shell_rg	41.98 Å
包络 Rg envelope_rg	37.82 Å
形状 Rg shape_rg	37.83 Å
总 Rg total_rg	38.23 Å
总原子数 total_atoms	8475
残基数 n_residues	1070
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	133.0 Å
Rg (实空间) rg_real	38.41 Å
Rg 误差 (实空间) rg_real_error	1.35 Å
I(0) (实空间) i0_real	2.0970e+08
I(0) 误差 (实空间) i0_real_error	3.7680e+06
Rg (倒空间) rg_reciprocal	38.17 Å
I(0) (倒空间) i0_reciprocal	209600000.0000
解质量估计 total_estimate	0.7990
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	34.8 Å
偏度 Skewness skewness	0.507
峰度 Kurtosis kurtosis	-0.497
角度范围 angular_range	— – 0.2100 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	54070000.0000
实空间数据点数 n_real_points	43
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.571; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.794; Smooth: 0.875

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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 (8)

Entity 1 polymer

描述 description	Acetylcholinesterase
分子量 formula_weight	59764.5 kDa
EC 编号 ec_number	3.1.1.7
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	9313

EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPPGGAGGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSAT

来源 Source

来源生物 organism	Mus musculus
通用名 common_name	house mouse
NCBI 分类编号 ncbi_taxonomy_id	10090
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	man
拷贝数 entity_count	1

Entity 3 non-polymer

描述 description	alpha-L-fucopyranose
分子量 formula_weight	164.2 kDa
来源方法 src_method	man
拷贝数 entity_count	1

Entity 4 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	2

Entity 5 non-polymer

描述 description	2,2'-[(1,4-DIOXOBUTANE-1,4-DIYL)BIS(OXY)]BIS(N,N,N-TRIMETHYLETHANAMINIUM)
分子量 formula_weight	290.4 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 6 non-polymer

描述 description	N,N,N-TRIMETHYL-2-[(4-OXOBUTANOYL)OXY]ETHANAMINIUM
分子量 formula_weight	188.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 7 non-polymer

描述 description	HEXAETHYLENE GLYCOL
分子量 formula_weight	282.3 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 8 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	764

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6. 折叠分类 (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

结构域编号 domain_id	d2ha2a_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.69 — alpha/beta-Hydrolases
超家族 Superfamily superfamily	c.69.1 — alpha/beta-Hydrolases
家族 Family family	c.69.1.1 — Acetylcholinesterase-like

结构域编号 domain_id	d2ha2b_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.69 — alpha/beta-Hydrolases
超家族 Superfamily superfamily	c.69.1 — alpha/beta-Hydrolases
家族 Family family	c.69.1.1 — Acetylcholinesterase-like

CATH v4.4 (2 domains)

结构域编号 domain_id	2ha2A00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	1820 — Alpha/Beta hydrolase fold, catalytic domain

结构域编号 domain_id	2ha2B00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	1820 — Alpha/Beta hydrolase fold, catalytic domain

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7. 引用文献 (1)

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晶胞边长 a length_a	78.935 Å
晶胞边长 b length_b	110.487 Å
晶胞边长 c length_c	227.809 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	8

空间群 space_group	P 21 21 21
空间群编号 int_tables_number	19
晶系 crystal_system	—

分辨率 resolution	2.050 Å
最低分辨率 resolution_low	30.000 Å
R 因子 r_factor	0.1923
R_work r_work	0.1917
R_free r_free	0.2216

fit	/app/data/saxs_computation/ha/2ha2/2ha2.fit
pddf	/app/data/pr_computation/ha/2ha2/2ha2.pr.out
profile	/app/data/saxs_computation/ha/2ha2/2ha2.dat

Crystal structure of mouse acetylcholinesterase complexed with succinylcholine

SAXS 散射曲线 SAXS Profile

P(r) 距离分布 P(r) Distribution