1twi

Crystal structure of Diaminopimelate Decarboxylase from m. jannaschii in co-complex with L-lysine

Method: X-RAY DIFFRACTION D_max: 166.5 Å Quality: REASONABLE

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	1twi
沉积日期 deposition_date	2004-07-01
结构标题 title	Crystal structure of Diaminopimelate Decarboxylase from m. jannaschii in co-complex with L-lysine
关键词 keywords	;antibiotic resistance, diaminopimelate decarboxylase, lysine biosynthesis, structural genomics, NYSGXRC, T135, PSI, Protein Structure Initiative, New York SGX Research Center for Structural Genomics, LYASE ;; LYASE
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	48.32 Å
回转半径 Rg (电子) rg_electron	49.21 Å
零角强度 I(0) i0	528584000.00
分子量 molecular_weight	195380.0 kDa
排除体积 excluded_volume	246780 Å³
包络体积 envelope_volume	310890 Å³
水化壳体积 shell_volume	55706 Å³
包络直径 envelope_diameter	174.2 Å
壳层 Rg shell_rg	48.50 Å
包络 Rg envelope_rg	48.77 Å
形状 Rg shape_rg	49.20 Å
总 Rg total_rg	49.19 Å
总原子数 total_atoms	13705
残基数 n_residues	1736
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	166.5 Å
Rg (实空间) rg_real	49.09 Å
Rg 误差 (实空间) rg_real_error	2.03 Å
I(0) (实空间) i0_real	5.2860e+08
I(0) 误差 (实空间) i0_real_error	1.1030e+07
Rg (倒空间) rg_reciprocal	48.32 Å
I(0) (倒空间) i0_reciprocal	528100000.0000
解质量估计 total_estimate	0.5222
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	35.3 Å
偏度 Skewness skewness	0.542
峰度 Kurtosis kurtosis	-0.517
角度范围 angular_range	— – 0.1650 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	66280000.0000
实空间数据点数 n_real_points	34
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.576; Stabil: 1.000; Sysdev: 0.044; Positv: 1.000; Valcen: 0.614; Smooth: 0.312

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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 (5)

Entity 1 polymer

描述 description	Diaminopimelate decarboxylase
分子量 formula_weight	48441.9 kDa
EC 编号 ec_number	4.1.1.20
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	15128

MLGNDTVEIKDGRFFIDGYDAIELAEKFGTPLYVMSEEQIKINYNRYIEAFKRWEEETGKEFIVAYAYKANANLAITRLLAKLGCGADVVSGGELYIAKLSNVPSKKIVFNGNCKTKEEIIMGIEANIRAFNVDSISELILINETAKELGETANVAFRINPNVNPKTHPKISTGLKKNKFGLDVESGIAMKAIKMALEMEYVNVVGVHCHIGSQLTDISPFIEETRKVMDFVVELKEEGIEIEDVNLGGGLGIPYYKDKQIPTQKDLADAIINTMLKYKDKVEMPNLILEPGRSLVATAGYLLGKVHHIKETPVTKWVMIDAGMNDMMRPAMYEAYHHIINCKVKNEKEVVSIAGGLCESSDVFGRDRELDKVEVGDVLAIFDVGAYGISMANNYNARGRPRMVLTSKKGVFLIRERETYADLIAKDIVPPHLL

来源 Source

来源生物 organism	Methanocaldococcus jannaschii
NCBI 分类编号 ncbi_taxonomy_id	2190
宿主生物 host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

描述 description	PYRIDOXAL-5'-PHOSPHATE
分子量 formula_weight	247.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

Entity 3 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	1

Entity 4 non-polymer

描述 description	LYSINE
分子量 formula_weight	147.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	6

Entity 5 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	1423

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6. 折叠分类 (SCOP + CATH) 16 domains

SCOP 2.08 (8 domains)

结构域编号 domain_id	d1twia1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.49 — Domain of alpha and beta subunits of F1 ATP synthase-like
超家族 Superfamily superfamily	b.49.2 — Alanine racemase C-terminal domain-like
家族 Family family	b.49.2.3 — Eukaryotic ODC-like

结构域编号 domain_id	d1twia2
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.1.6 — PLP-binding barrel
家族 Family family	c.1.6.1 — Alanine racemase-like, N-terminal domain

结构域编号 domain_id	d1twib1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.49 — Domain of alpha and beta subunits of F1 ATP synthase-like
超家族 Superfamily superfamily	b.49.2 — Alanine racemase C-terminal domain-like
家族 Family family	b.49.2.3 — Eukaryotic ODC-like

结构域编号 domain_id	d1twib2
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.1.6 — PLP-binding barrel
家族 Family family	c.1.6.1 — Alanine racemase-like, N-terminal domain

结构域编号 domain_id	d1twic1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.49 — Domain of alpha and beta subunits of F1 ATP synthase-like
超家族 Superfamily superfamily	b.49.2 — Alanine racemase C-terminal domain-like
家族 Family family	b.49.2.3 — Eukaryotic ODC-like

结构域编号 domain_id	d1twic2
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.1.6 — PLP-binding barrel
家族 Family family	c.1.6.1 — Alanine racemase-like, N-terminal domain

结构域编号 domain_id	d1twid1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.49 — Domain of alpha and beta subunits of F1 ATP synthase-like
超家族 Superfamily superfamily	b.49.2 — Alanine racemase C-terminal domain-like
家族 Family family	b.49.2.3 — Eukaryotic ODC-like

结构域编号 domain_id	d1twid2
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.1.6 — PLP-binding barrel
家族 Family family	c.1.6.1 — Alanine racemase-like, N-terminal domain

CATH v4.4 (8 domains)

结构域编号 domain_id	1twiA01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	37 — Lyase, Ornithine Decarboxylase; Chain A, domain 1
同源超家族 H-superfamily homologous superfamily	10 — Lyase, Ornithine Decarboxylase; Chain A, domain 1

结构域编号 domain_id	1twiA02
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	10 — Alanine racemase

结构域编号 domain_id	1twiB01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	37 — Lyase, Ornithine Decarboxylase; Chain A, domain 1
同源超家族 H-superfamily homologous superfamily	10 — Lyase, Ornithine Decarboxylase; Chain A, domain 1

结构域编号 domain_id	1twiB02
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	10 — Alanine racemase

结构域编号 domain_id	1twiC01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	37 — Lyase, Ornithine Decarboxylase; Chain A, domain 1
同源超家族 H-superfamily homologous superfamily	10 — Lyase, Ornithine Decarboxylase; Chain A, domain 1

结构域编号 domain_id	1twiC02
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	10 — Alanine racemase

结构域编号 domain_id	1twiD01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	37 — Lyase, Ornithine Decarboxylase; Chain A, domain 1
同源超家族 H-superfamily homologous superfamily	10 — Lyase, Ornithine Decarboxylase; Chain A, domain 1

结构域编号 domain_id	1twiD02
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	10 — Alanine racemase

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7. 引用文献 (1)

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晶胞边长 a length_a	70.242 Å
晶胞边长 b length_b	147.070 Å
晶胞边长 c length_c	89.389 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	97.25 °
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	2.000 Å
最低分辨率 resolution_low	29.250 Å
R 因子 r_factor	0.1570
R_work r_work	0.1570
R_free r_free	0.2020

fit	/app/data/saxs_computation/tw/1twi/1twi.fit
pddf	/app/data/pr_computation/tw/1twi/1twi.pr.out
profile	/app/data/saxs_computation/tw/1twi/1twi.dat