2jk0

Structural and functional insights into Erwinia carotovora L- asparaginase

Method: X-RAY DIFFRACTION D_max: 150.1 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	2jk0
沉积日期 deposition_date	2008-05-23
结构标题 title	Structural and functional insights into Erwinia carotovora L- asparaginase
关键词 keywords	ERWINIA, HYDROLASE, ENZYME THERAPY, PROTEIN STABILITY, LEUKEMIA TREATMENT; 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	44.28 Å
回转半径 Rg (电子) rg_electron	44.24 Å
零角强度 I(0) i0	1010500000.00
分子量 molecular_weight	267140.0 kDa
排除体积 excluded_volume	336480 Å³
包络体积 envelope_volume	411960 Å³
水化壳体积 shell_volume	76282 Å³
包络直径 envelope_diameter	149.2 Å
壳层 Rg shell_rg	49.89 Å
包络 Rg envelope_rg	44.03 Å
形状 Rg shape_rg	44.22 Å
总 Rg total_rg	44.53 Å
总原子数 total_atoms	18791
残基数 n_residues	2525
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	150.1 Å
Rg (实空间) rg_real	44.39 Å
Rg 误差 (实空间) rg_real_error	1.20 Å
I(0) (实空间) i0_real	1.0110e+09
I(0) 误差 (实空间) i0_real_error	1.7440e+07
Rg (倒空间) rg_reciprocal	44.28 Å
I(0) (倒空间) i0_reciprocal	1010000000.0000
解质量估计 total_estimate	0.7945
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	45.9 Å
偏度 Skewness skewness	0.399
峰度 Kurtosis kurtosis	-0.507
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	264900000.0000
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: 0.784; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.972; Smooth: 0.000

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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	L-ASPARAGINASE
分子量 formula_weight	34328.1 kDa
EC 编号 ec_number	3.5.1.1
来源方法 src_method	man
拷贝数 entity_count	8

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B,C,D,E,F,G,H
原子数 atom_count	19499

NLPNIVILATGGTIAGSAAANTQTTGYKAGALGVETLIQAVPELKTLANIKGEQVASIGSENMTSDVLLTLSKRVNELLARSDVDGVVITHGTDTLDESPYFLNLTVKSDKPVVFVAAMRPATAISADGPMNLYGAVKVAADKNSRGRGVLVVLNDRIGSARFISKTNASTLDTFKAPEEGYLGVIIGDKIYYQTRLDKVHTTRSVFDVTNVDKLPAVDIIYGYQDDPEYMYDASIKHGVKGIVYAGMGAGSVSKRGDAGIRKAESKGIVVVRSSRTGSGIVPPDAGQPGLVADSLSPAKSRILLMLALTKTTNPAVIQDYFHAY

来源 Source

来源生物 organism	PECTOBACTERIUM CAROTOVORUM
NCBI 分类编号 ncbi_taxonomy_id	554
宿主生物 host_organism	ESCHERICHIA COLI

Entity 2 non-polymer

描述 description	ASPARTIC ACID
分子量 formula_weight	133.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	8

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	708

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6. 折叠分类 (SCOP + CATH) 24 domains

SCOP 2.08 (8 domains)

结构域编号 domain_id	d2jk0a_
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	d2jk0b_
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	d2jk0c_
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	d2jk0d_
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	d2jk0e_
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	d2jk0f_
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	d2jk0g_
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	d2jk0h_
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 (16 domains)

结构域编号 domain_id	2jk0A01
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	2jk0A02
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	2jk0B01
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	2jk0B02
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	2jk0C01
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	2jk0C02
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	2jk0D01
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	2jk0D02
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	2jk0E01
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	2jk0E02
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	2jk0F01
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	2jk0F02
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	2jk0G01
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	2jk0G02
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	2jk0H01
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	2jk0H02
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 (2)

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晶胞边长 a length_a	73.650 Å
晶胞边长 b length_b	135.630 Å
晶胞边长 c length_c	250.100 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	32

空间群 space_group	P 21 21 21
空间群编号 int_tables_number	19
晶系 crystal_system	—

分辨率 resolution	2.500 Å
最低分辨率 resolution_low	20.000 Å
R 因子 r_factor	0.1920
R_work r_work	0.1880
R_free r_free	0.2660

fit	/app/data/saxs_computation/jk/2jk0/2jk0.fit
pddf	/app/data/pr_computation/jk/2jk0/2jk0.pr.out
profile	/app/data/saxs_computation/jk/2jk0/2jk0.dat