SAXSdb — 1qco

▼

1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1qco
沉积日期 deposition_date	1999-05-17
结构标题 title	CRYSTAL STRUCTURE OF FUMARYLACETOACETATE HYDROLASE COMPLEXED WITH FUMARATE AND ACETOACETATE
关键词 keywords	MIXED BETA SANDWICH ROLL, HYDROLASE; HYDROLASE
实验方法 method	X-RAY DIFFRACTION

▼

2. SAXS 参数 (CRYSOL 理论计算) 2. SAXS Parameters (CRYSOL)

回转半径 Rg (Guinier) rg_guinier	28.76 Å
回转半径 Rg (电子) rg_electron	27.65 Å
零角强度 I(0) i0	139618000.00
分子量 molecular_weight	92584.0 kDa
排除体积 excluded_volume	115390 Å³
包络体积 envelope_volume	137280 Å³
水化壳体积 shell_volume	39735 Å³
包络直径 envelope_diameter	90.8 Å
壳层 Rg shell_rg	36.26 Å
包络 Rg envelope_rg	27.97 Å
形状 Rg shape_rg	27.61 Å
总 Rg total_rg	28.54 Å
总原子数 total_atoms	6494
残基数 n_residues	836
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

▼

3. P(r) 距离分布 (GNOM 反演) 3. P(r) Analysis (GNOM)

最大尺寸 Dmax dmax	89.9 Å
Rg (实空间) rg_real	28.65 Å
Rg 误差 (实空间) rg_real_error	0.39 Å
I(0) (实空间) i0_real	1.3960e+08
I(0) 误差 (实空间) i0_real_error	1.9120e+06
Rg (倒空间) rg_reciprocal	28.70 Å
I(0) (倒空间) i0_reciprocal	139600000.0000
解质量估计 total_estimate	0.9028
解质量评级 solution_quality	EXCELLENT a EXCELLENT solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	34.3 Å
偏度 Skewness skewness	0.217
峰度 Kurtosis kurtosis	-0.473
角度范围 angular_range	— – 0.2750 Å⁻¹
当前正则化参数 α current_alpha	0.0001
最高正则化参数 α highest_alpha	43970000.0000
实空间数据点数 n_real_points	56
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.926; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.955

▶

4. 晶体学与实验 4. Crystallography & Experiment

▶

5. 实体与聚合体信息 (6)

Entity 1 polymer

描述 description	FUMARYLACETOACETATE HYDROLASE
分子量 formula_weight	46440.8 kDa
EC 编号 ec_number	3.7.1.2
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	7023

GSMSFIPVAEDSDFPIQNLPYGVFSTQSNPKPRIGVAIGDQILDLSVIKHLFTGPALSKHQHVFDETTLNNFMGLGQAAWKEARASLQNLLSASQARLRDDKELRQRAFTSQASATMHLPATIGDYTDFYSSRQHATNVGIMFRGKENALLPNWLHLPVGYHGRASSIVVSGTPIRRPMGQMRPDNSKPPVYGACRLLDMELEMAFFVGPGNRFGEPIPISKAHEHIFGMVLMNDWSARDIQQWEYVPLGPFLGKSFGTTISPWVVPMDALMPFVVPNPKQDPKPLPYLCHSQPYTFDINLSVSLKGEGMSQAATICRSNFKHMYWTMLQQLTHHSVNGCNLRPGDLLASGTISGSDPESFGSMLELSWKGTKAIDVGQGQTRTFLLDGDEVIITGHCQGDGYRVGFGQCAGKVLPALSPAGS

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	Escherichia coli

Entity 2 non-polymer

描述 description	CALCIUM ION
分子量 formula_weight	40.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 3 non-polymer

描述 description	NICKEL (II) ION
分子量 formula_weight	58.7 kDa
来源方法 src_method	syn
拷贝数 entity_count	5

Entity 4 non-polymer

描述 description	FUMARIC ACID
分子量 formula_weight	116.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 5 non-polymer

描述 description	ACETOACETIC ACID
分子量 formula_weight	102.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 6 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	529

▼

6. 折叠分类 (SCOP + CATH) 9 domains

SCOP 2.08 (5 domains)

结构域编号 domain_id	d1qcoa1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.34 — SH3-like barrel
超家族 Superfamily superfamily	b.34.8 — Fumarylacetoacetate hydrolase, FAH, N-terminal domain
家族 Family family	b.34.8.1 — Fumarylacetoacetate hydrolase, FAH, N-terminal domain

结构域编号 domain_id	d1qcoa2
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	d1qcob1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.34 — SH3-like barrel
超家族 Superfamily superfamily	b.34.8 — Fumarylacetoacetate hydrolase, FAH, N-terminal domain
家族 Family family	b.34.8.1 — Fumarylacetoacetate hydrolase, FAH, N-terminal domain

结构域编号 domain_id	d1qcob2
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	d1qcob3
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	1qcoA01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	30 — Roll
拓扑 Topology topology	30 — SH3 type barrels.
同源超家族 H-superfamily homologous superfamily	230 — Fumarylacetoacetase, N-terminal domain

结构域编号 domain_id	1qcoA02
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	1qcoB01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	30 — Roll
拓扑 Topology topology	30 — SH3 type barrels.
同源超家族 H-superfamily homologous superfamily	230 — Fumarylacetoacetase, N-terminal domain

结构域编号 domain_id	1qcoB02
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

▶

7. 引用文献 (1)

▶

晶胞边长 a length_a	64.640 Å
晶胞边长 b length_b	110.940 Å
晶胞边长 c length_c	67.810 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	102.52 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	4

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	1.900 Å
最低分辨率 resolution_low	27.900 Å
R 因子 r_factor	0.1590
R_work r_work	0.1590
R_free r_free	0.1920

fit	/app/data/saxs_computation/qc/1qco/1qco.fit
pddf	/app/data/pr_computation/qc/1qco/1qco.pr.out
profile	/app/data/saxs_computation/qc/1qco/1qco.dat

CRYSTAL STRUCTURE OF FUMARYLACETOACETATE HYDROLASE COMPLEXED WITH FUMARATE AND ACETOACETATE

SAXS 散射曲线 SAXS Profile

P(r) 距离分布 P(r) Distribution