2jg0

Family 37 trehalase from Escherichia coli in complex with 1- thiatrehazolin

Method: X-RAY DIFFRACTION D_max: 81.1 Å Quality: REASONABLE

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	2jg0
沉积日期 deposition_date	2007-02-07
结构标题 title	Family 37 trehalase from Escherichia coli in complex with 1- thiatrehazolin
关键词 keywords	FAMILY 37, HYDROLASE, INHIBITOR, TREHALASE, GLYCOSIDE HYDROLASE, PERIPLASMIC, GLYCOSIDASE, 1-THIATREHAZOLIN; 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	23.62 Å
回转半径 Rg (电子) rg_electron	22.49 Å
零角强度 I(0) i0	55732800.00
分子量 molecular_weight	57568.0 kDa
排除体积 excluded_volume	71585 Å³
包络体积 envelope_volume	79979 Å³
水化壳体积 shell_volume	28759 Å³
包络直径 envelope_diameter	80.9 Å
壳层 Rg shell_rg	30.40 Å
包络 Rg envelope_rg	23.14 Å
形状 Rg shape_rg	22.46 Å
总 Rg total_rg	23.43 Å
总原子数 total_atoms	4065
残基数 n_residues	507
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	81.1 Å
Rg (实空间) rg_real	23.52 Å
Rg 误差 (实空间) rg_real_error	0.43 Å
I(0) (实空间) i0_real	5.5730e+07
I(0) 误差 (实空间) i0_real_error	6.9600e+05
Rg (倒空间) rg_reciprocal	23.54 Å
I(0) (倒空间) i0_reciprocal	55730000.0000
解质量估计 total_estimate	0.6673
解质量评级 solution_quality	REASONABLE a REASONABLE solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	30.4 Å
偏度 Skewness skewness	0.269
峰度 Kurtosis kurtosis	-0.226
角度范围 angular_range	— – 0.3350 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	19360000.0000
实空间数据点数 n_real_points	65
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.739; Stabil: 1.000; Sysdev: 0.154; Positv: 1.000; Valcen: 0.997; Smooth: 0.995

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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	PERIPLASMIC TREHALASE
分子量 formula_weight	60526.5 kDa
EC 编号 ec_number	3.2.1.28
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	A
原子数 atom_count	4993

EETPVTPQPPDILLGPLFNDVQNAKLFPDQKTFADAVPNSDPLMILADYRMQQNQSGFDLRHFVNVNFTLPKEGEKYVPPEGQSLREHIDGLWPVLTRSTENTEKWDSLLPLPEPYVVPGGRFREVYYWDSYFTMLGLAESGHWDKVADMVANFAHEIDTYGHIPNGNRSYYLSRSQPPFFALMVELLAQHEGDAALKQYLPQMQKEYAYWMDGVENLQAGQQEKRVVKLQDGTLLNRYWDDRDTPRPESWVEDIATAKSNPNRPATEIYRDLRSAAASGWDFSSRWMDNPQQLNTLRTTSIVPVDLNSLMFKMEKILARASKAAGDNAMANQYETLANARQKGIEKYLWNDQQGWYADYDLKSHKVRNQLTAAALFPLYVNAAAKDRANKMATATKTHLLQPGGLNTTSVKSGQQWDAPNGWAPLQWVATEGLQNYGQKEVAMDISWHFLTNVQHTYDREKKLVEKYDVSTTGTGGGGGEYPLQDGFGWTNGVTLKMLDLICPKEQPCDNVPATRPTVKSATTQPSTKEAQPTP

来源 Source

来源生物 organism	ESCHERICHIA COLI
NCBI 分类编号 ncbi_taxonomy_id	83333
宿主生物 host_organism	ESCHERICHIA COLI

Entity 2 non-polymer

描述 description	;N-[(3aS,4R,5S,6S,6aS)-4,5,6-trihydroxy-4-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]thiazol-2-yl]-alpha- D-glucopyranosylamine ;
分子量 formula_weight	382.4 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

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	676

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6. 折叠分类 (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

结构域编号 domain_id	d2jg0a_
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.102 — alpha/alpha toroid
超家族 Superfamily superfamily	a.102.1 — Six-hairpin glycosidases
家族 Family family	a.102.1.9 — Trehalase-like

CATH v4.4 (1 domains)

结构域编号 domain_id	2jg0A00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	50 — Alpha/alpha barrel
拓扑 Topology topology	10 — Glycosyltransferase
同源超家族 H-superfamily homologous superfamily	10 —

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7. 引用文献 (1)

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晶胞边长 a length_a	49.184 Å
晶胞边长 b length_b	101.719 Å
晶胞边长 c length_c	102.509 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	4

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	1.500 Å
最低分辨率 resolution_low	28.360 Å
R 因子 r_factor	0.1490
R_work r_work	0.1470
R_free r_free	0.1890

fit	/app/data/saxs_computation/jg/2jg0/2jg0.fit
pddf	/app/data/pr_computation/jg/2jg0/2jg0.pr.out
profile	/app/data/saxs_computation/jg/2jg0/2jg0.dat