1jja

CRYSTAL STRUCTURE OF ORTHORHOMBIC FORM OF D90E MUTANT OF ESCHERICHIA COLI L-ASPARAGINASE II

Method: X-RAY DIFFRACTION D_max: 146.6 Å Quality: GOOD

SAXS 散射曲线 SAXS Profile

P(r) 距离分布 P(r) Distribution

下载 Download SAXS (.dat) P(r) (.pr.out) CIF

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1jja
沉积日期 deposition_date	2001-07-04
结构标题 title	CRYSTAL STRUCTURE OF ORTHORHOMBIC FORM OF D90E MUTANT OF ESCHERICHIA COLI L-ASPARAGINASE II
关键词 keywords	L-ASPARAGINASE, LEUKEMIA, HYDROLASE; HYDROLASE
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	42.80 Å
回转半径 Rg (电子) rg_electron	42.95 Å
零角强度 I(0) i0	597425000.00
分子量 molecular_weight	199470.0 kDa
排除体积 excluded_volume	249120 Å³
包络体积 envelope_volume	319010 Å³
水化壳体积 shell_volume	63448 Å³
包络直径 envelope_diameter	149.7 Å
壳层 Rg shell_rg	46.78 Å
包络 Rg envelope_rg	42.86 Å
形状 Rg shape_rg	42.93 Å
总 Rg total_rg	43.17 Å
总原子数 total_atoms	14019
残基数 n_residues	1873
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	146.6 Å
Rg (实空间) rg_real	43.04 Å
Rg 误差 (实空间) rg_real_error	1.37 Å
I(0) (实空间) i0_real	5.9740e+08
I(0) 误差 (实空间) i0_real_error	1.0810e+07
Rg (倒空间) rg_reciprocal	42.81 Å
I(0) (倒空间) i0_reciprocal	597300000.0000
解质量估计 total_estimate	0.8408
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	43.6 Å
偏度 Skewness skewness	0.487
峰度 Kurtosis kurtosis	-0.433
角度范围 angular_range	— – 0.1850 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	105500000.0000
实空间数据点数 n_real_points	38
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.729; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.936; Smooth: 0.804

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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 (2)

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6. 折叠分类 (SCOP + CATH) 18 domains

SCOP 2.08 (6 domains)

结构域编号 domain_id	d1jjaa_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.88 — Glutaminase/Asparaginase
超家族 Superfamily superfamily	c.88.1 — Glutaminase/Asparaginase
家族 Family family	c.88.1.1 — Glutaminase/Asparaginase

结构域编号 domain_id	d1jjab_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.88 — Glutaminase/Asparaginase
超家族 Superfamily superfamily	c.88.1 — Glutaminase/Asparaginase
家族 Family family	c.88.1.1 — Glutaminase/Asparaginase

结构域编号 domain_id	d1jjac_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.88 — Glutaminase/Asparaginase
超家族 Superfamily superfamily	c.88.1 — Glutaminase/Asparaginase
家族 Family family	c.88.1.1 — Glutaminase/Asparaginase

结构域编号 domain_id	d1jjad_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.88 — Glutaminase/Asparaginase
超家族 Superfamily superfamily	c.88.1 — Glutaminase/Asparaginase
家族 Family family	c.88.1.1 — Glutaminase/Asparaginase

结构域编号 domain_id	d1jjae_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.88 — Glutaminase/Asparaginase
超家族 Superfamily superfamily	c.88.1 — Glutaminase/Asparaginase
家族 Family family	c.88.1.1 — Glutaminase/Asparaginase

结构域编号 domain_id	d1jjaf_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.88 — Glutaminase/Asparaginase
超家族 Superfamily superfamily	c.88.1 — Glutaminase/Asparaginase
家族 Family family	c.88.1.1 — Glutaminase/Asparaginase

CATH v4.4 (12 domains)

结构域编号 domain_id	1jjaA01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	1170 — L-asparaginase, N-terminal domain

结构域编号 domain_id	1jjaA02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	40 —

结构域编号 domain_id	1jjaB01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	1170 — L-asparaginase, N-terminal domain

结构域编号 domain_id	1jjaB02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	40 —

结构域编号 domain_id	1jjaC01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	1170 — L-asparaginase, N-terminal domain

结构域编号 domain_id	1jjaC02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	40 —

结构域编号 domain_id	1jjaD01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	1170 — L-asparaginase, N-terminal domain

结构域编号 domain_id	1jjaD02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	40 —

结构域编号 domain_id	1jjaE01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	1170 — L-asparaginase, N-terminal domain

结构域编号 domain_id	1jjaE02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	40 —

结构域编号 domain_id	1jjaF01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	1170 — L-asparaginase, N-terminal domain

结构域编号 domain_id	1jjaF02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	40 —

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7. 引用文献 (6)

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晶胞边长 a length_a	225.419 Å
晶胞边长 b length_b	128.049 Å
晶胞边长 c length_c	62.567 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	24

空间群 space_group	P 21 21 2
空间群编号 int_tables_number	18
晶系 crystal_system	—

分辨率 resolution	2.300 Å
最低分辨率 resolution_low	10.000 Å
R 因子 r_factor	0.1870
R_work r_work	0.1860
R_free r_free	0.2042

描述 description	L-ASPARAGINASE II
分子量 formula_weight	34640.8 kDa
EC 编号 ec_number	3.5.1.1
突变 mutation	D90E
来源方法 src_method	man
拷贝数 entity_count	6

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B,C,D,E,F
原子数 atom_count	14499

CRYSTAL STRUCTURE OF ORTHORHOMBIC FORM OF D90E MUTANT OF ESCHERICHIA COLI L-ASPARAGINASE II

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

5. 实体与聚合体信息 (2)

Entity 1 polymer

聚合体 Polymer

来源 Source

Entity 2 water

6. 折叠分类 (SCOP + CATH) 18 domains

SCOP 2.08 (6 domains)

CATH v4.4 (12 domains)

7. 引用文献 (6)

8. 文件与曲线 (10)

Files (7)

Curves (3)

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

描述 description	water
分子量 formula_weight	18.0 kDa
来源方法 src_method	nat
拷贝数 entity_count	444

fit	/app/data/saxs_computation/jj/1jja/1jja.fit
pddf	/app/data/pr_computation/jj/1jja/1jja.pr.out
profile	/app/data/saxs_computation/jj/1jja/1jja.dat