SAXSdb — 1gjw

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1gjw
沉积日期 deposition_date	2001-08-03
结构标题 title	Thermotoga maritima maltosyltransferase complex with maltose
关键词 keywords	ALPHA-AMYLASE, MALTOSYLTRANSFERASE, TRANSFERASE; TRANSFERASE
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	27.10 Å
回转半径 Rg (电子) rg_electron	26.04 Å
零角强度 I(0) i0	81079300.00
分子量 molecular_weight	74355.0 kDa
排除体积 excluded_volume	94487 Å³
包络体积 envelope_volume	109000 Å³
水化壳体积 shell_volume	34392 Å³
包络直径 envelope_diameter	94.5 Å
壳层 Rg shell_rg	34.18 Å
包络 Rg envelope_rg	26.28 Å
形状 Rg shape_rg	26.03 Å
总 Rg total_rg	26.92 Å
总原子数 total_atoms	5258
残基数 n_residues	636
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	90.0 Å
Rg (实空间) rg_real	27.00 Å
Rg 误差 (实空间) rg_real_error	0.51 Å
I(0) (实空间) i0_real	8.1080e+07
I(0) 误差 (实空间) i0_real_error	9.4010e+05
Rg (倒空间) rg_reciprocal	27.03 Å
I(0) (倒空间) i0_reciprocal	81080000.0000
解质量估计 total_estimate	0.8870
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	1
主峰位置 r_peak_primary	33.6 Å
偏度 Skewness skewness	0.240
峰度 Kurtosis kurtosis	-0.383
角度范围 angular_range	— – 0.2950 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	21610000.0000
实空间数据点数 n_real_points	60
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.848; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.996; Smooth: 0.987

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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 (5)

Entity 1 polymer

描述 description	MALTODEXTRIN GLYCOSYLTRANSFERASE
分子量 formula_weight	73804.7 kDa
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	5595

MLLREINRYCKEKATGKRIYAVPKLWIPGFFKKFDEKSGRCFVDPYELGAEITDWILNQSREWDYSQPLSFLKGEKTPDWIKRSVVYGSLPRTTAAYNHKGSGYYEENDVLGFREAGTFFKMMLLLPFVKSLGADAIYLLPVSRMSDLFKKGDAPSPYSVKNPMELDERYHDPLLEPFKVDEEFKAFVEACHILGIRVILDFIPRTAARDSDLIREHPDWFYWIKVEELADYTPPRAEELPFKVPDEDELEIIYNKENVKRHLKKFTLPPNLIDPQKWEKIKREEGNILELIVKEFGIITPPGFSDLINDPQPTWDDVTFLRLYLDHPEASKRFLDPNQPPYVLYDVIKASKFPGKEPNRELWEYLAGVIPHYQKKYGIDGARLDMGHALPKELLDLIIKNVKEYDPAFVMIAEELDMEKDKASKEAGYDVILGSSWYFAGRVEEIGKLPDIAEELVLPFLASVETPDTPRIATRKYASKMKKLAPFVTYFLPNSIPYVNTGQEIGEKQPMNLGLDTDPNLRKVLSPTDEFFGKLAFFDHYVLHWDSPDRGVLNFIKKLIKVRHEFLDFVLNGKFENLTTKDLVMYSYEKNGQKIVIAANVGKEPKEITGGRVWNGKWSDEEKVVLKPLEFALVVQE

来源 Source

来源生物 organism	THERMOTOGA MARITIMA
NCBI 分类编号 ncbi_taxonomy_id	243274
宿主生物 host_organism	ESCHERICHIA COLI

Entity 2 branched

描述 description	alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
分子量 formula_weight	342.3 kDa
来源方法 src_method	man
拷贝数 entity_count	1

Entity 3 non-polymer

描述 description	PHOSPHATE ION
分子量 formula_weight	95.0 kDa
来源方法 src_method	syn
拷贝数 entity_count	3

Entity 4 non-polymer

描述 description	alpha-D-glucopyranose
分子量 formula_weight	180.2 kDa
来源方法 src_method	man
拷贝数 entity_count	1

Entity 5 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	337

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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	d1gjwa1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.71 — Glycosyl hydrolase domain
超家族 Superfamily superfamily	b.71.1 — Glycosyl hydrolase domain
家族 Family family	b.71.1.1 — alpha-Amylases, C-terminal beta-sheet domain

结构域编号 domain_id	d1gjwa2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.1 — TIM beta/alpha-barrel
超家族 Superfamily superfamily	c.1.8 — (Trans)glycosidases
家族 Family family	c.1.8.1 — Amylase, catalytic domain

CATH v4.4 (2 domains)

结构域编号 domain_id	1gjwA01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	20 — Alpha-Beta Barrel
拓扑 Topology topology	20 — TIM Barrel
同源超家族 H-superfamily homologous superfamily	80 — Glycosidases

结构域编号 domain_id	1gjwA02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	60 — Sandwich
拓扑 Topology topology	40 — Immunoglobulin-like
同源超家族 H-superfamily homologous superfamily	1180 — Golgi alpha-mannosidase II

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7. 引用文献 (1)

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晶胞边长 a length_a	147.390 Å
晶胞边长 b length_b	147.390 Å
晶胞边长 c length_c	105.630 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 41 2 2
空间群编号 int_tables_number	91
晶系 crystal_system	—

分辨率 resolution	2.100 Å
最低分辨率 resolution_low	10.000 Å
R 因子 r_factor	0.1970
R_work r_work	0.1970
R_free r_free	0.2520

fit	/app/data/saxs_computation/gj/1gjw/1gjw.fit
pddf	/app/data/pr_computation/gj/1gjw/1gjw.pr.out
profile	/app/data/saxs_computation/gj/1gjw/1gjw.dat

Thermotoga maritima maltosyltransferase complex with maltose

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