SAXSdb — 1uko

▼

1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1uko
沉积日期 deposition_date	2003-08-30
结构标题 title	Crystal structure of soybean beta-amylase mutant substituted at surface region
关键词 keywords	(alpha/beta)8 barrel, 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	44.10 Å
回转半径 Rg (电子) rg_electron	43.79 Å
零角强度 I(0) i0	741611000.00
分子量 molecular_weight	224470.0 kDa
排除体积 excluded_volume	280180 Å³
包络体积 envelope_volume	352340 Å³
水化壳体积 shell_volume	67239 Å³
包络直径 envelope_diameter	159.6 Å
壳层 Rg shell_rg	48.53 Å
包络 Rg envelope_rg	43.20 Å
形状 Rg shape_rg	43.79 Å
总 Rg total_rg	43.97 Å
总原子数 total_atoms	15812
残基数 n_residues	1960
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	150.4 Å
Rg (实空间) rg_real	44.16 Å
Rg 误差 (实空间) rg_real_error	1.17 Å
I(0) (实空间) i0_real	7.4160e+08
I(0) 误差 (实空间) i0_real_error	1.2960e+07
Rg (倒空间) rg_reciprocal	44.10 Å
I(0) (倒空间) i0_reciprocal	741600000.0000
解质量估计 total_estimate	0.6461
解质量评级 solution_quality	REASONABLE a REASONABLE solution
P(r) 峰数 n_peaks	1
主峰位置 r_peak_primary	54.3 Å
偏度 Skewness skewness	0.376
峰度 Kurtosis kurtosis	-0.294
角度范围 angular_range	— – 0.1800 Å⁻¹
当前正则化参数 α current_alpha	0.0001
最高正则化参数 α highest_alpha	208900000.0000
实空间数据点数 n_real_points	37
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.846; Stabil: 1.000; Sysdev: 0.032; Positv: 1.000; Valcen: 0.979; Smooth: 0.781

▶

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

▶

5. 实体与聚合体信息 (3)

Entity 1 polymer

描述 description	Beta-amylase
分子量 formula_weight	56075.3 kDa
EC 编号 ec_number	3.2.1.2
突变 mutation	D374Y / L481R / P487D
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	17273

ATSDSNMLLNYVPVYVMLPLGVVNVDNVFEDPDGLKEQLLQLRAAGVDGVMVDVWWGIIELKGPKQYDWRAYRSLLQLVQECGLTLQAIMSFHQCGGNVGDIVNIPIPQWVLDIGESNHDIFYTNRSGTRNKEYLTVGVDNEPIFHGRTAIEIYSDYMKSFRENMSDFLESGLIIDIEVGLGPAGELRYPSYPQSQGWEFPGIGEFQCYDKYLKADFKAAVARAGHPEWELPDDAGKYNDVPESTGFFKSNGTYVTEKGKFFLTWYSNKLLNHGDQILDEANKAFLGCKVKLAIKVSGIHWWYKVENHAAELTAGYYNLNDRDGYRPIARMLSRHHAILNFTCLEMRDSEQPSDAKSGPQELVQQVLSGGWREYIRVAGENALPRYDATAYNQIILNARPQGVNNNGPPKLSMFGVTYLRLSDDLLQKSNFNIFKKFVLKMHADQDYCANPQKYNHAITPLKPSAPKIPIEVLLEATKPTRPFPWLDETDMKVDG

来源 Source

来源生物 organism	Glycine max
通用名 common_name	soybean
NCBI 分类编号 ncbi_taxonomy_id	3847
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	24

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	1461

▼

6. 折叠分类 (SCOP + CATH) 8 domains

SCOP 2.08 (4 domains)

结构域编号 domain_id	d1ukoa_
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

结构域编号 domain_id	d1ukob_
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

结构域编号 domain_id	d1ukoc_
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

结构域编号 domain_id	d1ukod_
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 (4 domains)

结构域编号 domain_id	1ukoA00
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	1ukoB00
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	1ukoC00
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	1ukoD00
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

▶

7. 引用文献 (1)

▶

晶胞边长 a length_a	75.100 Å
晶胞边长 b length_b	78.140 Å
晶胞边长 c length_c	87.944 Å
晶胞夹角 α angle_alpha	89.93 °
晶胞夹角 β angle_beta	89.88 °
晶胞夹角 γ angle_gamma	90.08 °
晶胞分子数 Z z_pdb	4

空间群 space_group	P 1
空间群编号 int_tables_number	1
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	0.1830
R_work r_work	0.1830
R_free r_free	0.2410

fit	/app/data/saxs_computation/uk/1uko/1uko.fit
pddf	/app/data/pr_computation/uk/1uko/1uko.pr.out
profile	/app/data/saxs_computation/uk/1uko/1uko.dat

Crystal structure of soybean beta-amylase mutant substituted at surface region

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