SAXSdb — 1fxj

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1fxj
沉积日期 deposition_date	2000-09-26
结构标题 title	CRYSTAL STRUCTURE OF N-ACETYLGLUCOSAMINE 1-PHOSPHATE URIDYLTRANSFERASE
关键词 keywords	acetyltransferase, bifunctional, drug design, pyrophosphorylase, 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	41.29 Å
回转半径 Rg (电子) rg_electron	41.68 Å
零角强度 I(0) i0	82105000.00
分子量 molecular_weight	71349.0 kDa
排除体积 excluded_volume	88772 Å³
包络体积 envelope_volume	124860 Å³
水化壳体积 shell_volume	28750 Å³
包络直径 envelope_diameter	139.9 Å
壳层 Rg shell_rg	39.61 Å
包络 Rg envelope_rg	40.75 Å
形状 Rg shape_rg	41.73 Å
总 Rg total_rg	41.39 Å
总原子数 total_atoms	5008
残基数 n_residues	651
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	131.2 Å
Rg (实空间) rg_real	41.88 Å
Rg 误差 (实空间) rg_real_error	1.62 Å
I(0) (实空间) i0_real	8.2100e+07
I(0) 误差 (实空间) i0_real_error	1.4860e+06
Rg (倒空间) rg_reciprocal	41.29 Å
I(0) (倒空间) i0_reciprocal	82050000.0000
解质量估计 total_estimate	0.6822
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	27.6 Å
偏度 Skewness skewness	0.525
峰度 Kurtosis kurtosis	-0.733
角度范围 angular_range	— – 0.1900 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	7020000.0000
实空间数据点数 n_real_points	39
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.507; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.338; Smooth: 0.006

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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 (4)

Entity 1 polymer

描述 description	UDP-N-ACETYLGLUCOSAMINE PYROPHOSPHORYLASE
分子量 formula_weight	36174.1 kDa
EC 编号 ec_number	2.7.7.23
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	5368

MLNNAMSVVILAAGKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFAR

来源 Source

来源生物 organism	Escherichia coli
NCBI 分类编号 ncbi_taxonomy_id	562
宿主生物 host_organism	Escherichia coli

Entity 2 non-polymer

描述 description	SULFATE ION
分子量 formula_weight	96.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 3 non-polymer

描述 description	2-(N-MORPHOLINO)-ETHANESULFONIC ACID
分子量 formula_weight	195.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 4 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	360

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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	d1fxja1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.81 — Single-stranded left-handed beta-helix
超家族 Superfamily superfamily	b.81.1 — Trimeric LpxA-like enzymes
家族 Family family	b.81.1.4 — GlmU C-terminal domain-like

结构域编号 domain_id	d1fxja2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.68 — Nucleotide-diphospho-sugar transferases
超家族 Superfamily superfamily	c.68.1 — Nucleotide-diphospho-sugar transferases
家族 Family family	c.68.1.5 — UDP-glucose pyrophosphorylase

结构域编号 domain_id	d1fxjb1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.81 — Single-stranded left-handed beta-helix
超家族 Superfamily superfamily	b.81.1 — Trimeric LpxA-like enzymes
家族 Family family	b.81.1.4 — GlmU C-terminal domain-like

结构域编号 domain_id	d1fxjb2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.68 — Nucleotide-diphospho-sugar transferases
超家族 Superfamily superfamily	c.68.1 — Nucleotide-diphospho-sugar transferases
家族 Family family	c.68.1.5 — UDP-glucose pyrophosphorylase

CATH v4.4 (4 domains)

结构域编号 domain_id	1fxjA01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	550 — Spore Coat Polysaccharide Biosynthesis Protein SpsA; Chain A
同源超家族 H-superfamily homologous superfamily	10 — Spore Coat Polysaccharide Biosynthesis Protein SpsA; Chain A

结构域编号 domain_id	1fxjA02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	160 — 3 Solenoid
拓扑 Topology topology	10 — UDP N-Acetylglucosamine Acyltransferase; domain 1
同源超家族 H-superfamily homologous superfamily	10 — Hexapeptide repeat proteins

结构域编号 domain_id	1fxjB01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	550 — Spore Coat Polysaccharide Biosynthesis Protein SpsA; Chain A
同源超家族 H-superfamily homologous superfamily	10 — Spore Coat Polysaccharide Biosynthesis Protein SpsA; Chain A

结构域编号 domain_id	1fxjB02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	160 — 3 Solenoid
拓扑 Topology topology	10 — UDP N-Acetylglucosamine Acyltransferase; domain 1
同源超家族 H-superfamily homologous superfamily	10 — Hexapeptide repeat proteins

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7. 引用文献 (1)

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晶胞边长 a length_a	142.680 Å
晶胞边长 b length_b	142.680 Å
晶胞边长 c length_c	248.130 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	120.00 °
晶胞分子数 Z z_pdb	36

空间群 space_group	H 3 2
空间群编号 int_tables_number	155
晶系 crystal_system	—

分辨率 resolution	2.250 Å
最低分辨率 resolution_low	20.000 Å
R 因子 r_factor	—
R_work r_work	0.2340
R_free r_free	0.2740

fit	/app/data/saxs_computation/fx/1fxj/1fxj.fit
pddf	/app/data/pr_computation/fx/1fxj/1fxj.pr.out
profile	/app/data/saxs_computation/fx/1fxj/1fxj.dat

CRYSTAL STRUCTURE OF N-ACETYLGLUCOSAMINE 1-PHOSPHATE URIDYLTRANSFERASE

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