SAXSdb — 1nr9

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1nr9
沉积日期 deposition_date	2003-01-24
结构标题 title	Crystal Structure of Escherichia coli 1262 (APC5008), Putative Isomerase
关键词 keywords	;Structural Genomics, Putative Isomerase, PSI, Protein Structure Initiative, Midwest Center for Structural Genomics, MCSG, UNKNOWN FUNCTION ;; STRUCTURAL GENOMICS, UNKNOWN FUNCTION
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	34.10 Å
回转半径 Rg (电子) rg_electron	33.56 Å
零角强度 I(0) i0	132256000.00
分子量 molecular_weight	91957.0 kDa
排除体积 excluded_volume	114710 Å³
包络体积 envelope_volume	142850 Å³
水化壳体积 shell_volume	35844 Å³
包络直径 envelope_diameter	113.3 Å
壳层 Rg shell_rg	39.79 Å
包络 Rg envelope_rg	33.13 Å
形状 Rg shape_rg	33.60 Å
总 Rg total_rg	33.90 Å
总原子数 total_atoms	6420
残基数 n_residues	826
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	111.6 Å
Rg (实空间) rg_real	34.19 Å
Rg 误差 (实空间) rg_real_error	0.87 Å
I(0) (实空间) i0_real	1.3230e+08
I(0) 误差 (实空间) i0_real_error	2.1620e+06
Rg (倒空间) rg_reciprocal	34.14 Å
I(0) (倒空间) i0_reciprocal	132200000.0000
解质量估计 total_estimate	0.8795
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	29.1 Å
偏度 Skewness skewness	0.314
峰度 Kurtosis kurtosis	-0.698
角度范围 angular_range	— – 0.2300 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	86220000.0000
实空间数据点数 n_real_points	47
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.860; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.922; Smooth: 0.929

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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	Protein YCGM
分子量 formula_weight	24311.9 kDa
来源方法 src_method	man
拷贝数 entity_count	4

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B,C,D
原子数 atom_count	6697

GHMYQHHNWQGALLDYPVSKVVCVGSNYAKHIKEMGSAVPEEPVLFIKPETALCDLRQPLAIPSDFGSVHHEVELAVLIGATLRQATEEHVRKAIAGYGVALDLTLRDVQGKMKKAGQPWEKAKAFDNSCPLSGFIPAAEFTGDPQNTTLSLSVNGEQRQQGTTADMIHKIVPLIAYMSKFFTLKAGDVVLTGTPDGVGPLQSGDELTVTFDGHSLTTRVLGS

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	MAGNESIUM ION
分子量 formula_weight	24.3 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

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	277

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6. 折叠分类 (SCOP + CATH) 12 domains

SCOP 2.08 (8 domains)

结构域编号 domain_id	d1nr9a1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.177 — FAH
超家族 Superfamily superfamily	d.177.1 — FAH
家族 Family family	d.177.1.1 — FAH

结构域编号 domain_id	d1nr9a2
类 Class class	l — Artifacts
折叠类型 Fold fold	l.1 — Tags
超家族 Superfamily superfamily	l.1.1 — Tags
家族 Family family	l.1.1.1 — Tags

结构域编号 domain_id	d1nr9a3
类 Class class	l — Artifacts
折叠类型 Fold fold	l.1 — Tags
超家族 Superfamily superfamily	l.1.1 — Tags
家族 Family family	l.1.1.1 — Tags

结构域编号 domain_id	d1nr9b_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.177 — FAH
超家族 Superfamily superfamily	d.177.1 — FAH
家族 Family family	d.177.1.1 — FAH

结构域编号 domain_id	d1nr9c1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.177 — FAH
超家族 Superfamily superfamily	d.177.1 — FAH
家族 Family family	d.177.1.1 — FAH

结构域编号 domain_id	d1nr9c2
类 Class class	l — Artifacts
折叠类型 Fold fold	l.1 — Tags
超家族 Superfamily superfamily	l.1.1 — Tags
家族 Family family	l.1.1.1 — Tags

结构域编号 domain_id	d1nr9d1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.177 — FAH
超家族 Superfamily superfamily	d.177.1 — FAH
家族 Family family	d.177.1.1 — FAH

结构域编号 domain_id	d1nr9d2
类 Class class	l — Artifacts
折叠类型 Fold fold	l.1 — Tags
超家族 Superfamily superfamily	l.1.1 — Tags
家族 Family family	l.1.1.1 — Tags

CATH v4.4 (4 domains)

结构域编号 domain_id	1nr9A00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	850 — Fumarylacetoacetate hydrolase; domain 2
同源超家族 H-superfamily homologous superfamily	10 — Fumarylacetoacetase-like, C-terminal domain

结构域编号 domain_id	1nr9B00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	850 — Fumarylacetoacetate hydrolase; domain 2
同源超家族 H-superfamily homologous superfamily	10 — Fumarylacetoacetase-like, C-terminal domain

结构域编号 domain_id	1nr9C00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	850 — Fumarylacetoacetate hydrolase; domain 2
同源超家族 H-superfamily homologous superfamily	10 — Fumarylacetoacetase-like, C-terminal domain

结构域编号 domain_id	1nr9D00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	850 — Fumarylacetoacetate hydrolase; domain 2
同源超家族 H-superfamily homologous superfamily	10 — Fumarylacetoacetase-like, C-terminal domain

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7. 引用文献 (1)

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晶胞边长 a length_a	59.373 Å
晶胞边长 b length_b	83.546 Å
晶胞边长 c length_c	94.896 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	93.08 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	8

空间群 space_group	P 1 21 1
空间群编号 int_tables_number	4
晶系 crystal_system	—

分辨率 resolution	2.700 Å
最低分辨率 resolution_low	47.380 Å
R 因子 r_factor	0.2060
R_work r_work	0.2060
R_free r_free	0.2750

fit	/app/data/saxs_computation/nr/1nr9/1nr9.fit
pddf	/app/data/pr_computation/nr/1nr9/1nr9.pr.out
profile	/app/data/saxs_computation/nr/1nr9/1nr9.dat

Crystal Structure of Escherichia coli 1262 (APC5008), Putative Isomerase

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