1tae

Structural rearrangement accompanying NAD+ synthesis within a bacterial DNA ligase crystal

Method: X-RAY DIFFRACTION D_max: 140.1 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	1tae
沉积日期 deposition_date	2004-05-19
结构标题 title	Structural rearrangement accompanying NAD+ synthesis within a bacterial DNA ligase crystal
关键词 keywords	Nucleotidyl transferase fold, LIGASE; LIGASE
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	41.34 Å
回转半径 Rg (电子) rg_electron	41.32 Å
零角强度 I(0) i0	363941000.00
分子量 molecular_weight	151010.0 kDa
排除体积 excluded_volume	186720 Å³
包络体积 envelope_volume	247340 Å³
水化壳体积 shell_volume	51867 Å³
包络直径 envelope_diameter	143.0 Å
壳层 Rg shell_rg	44.58 Å
包络 Rg envelope_rg	41.13 Å
形状 Rg shape_rg	41.31 Å
总 Rg total_rg	41.50 Å
总原子数 total_atoms	10598
残基数 n_residues	1284
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	140.1 Å
Rg (实空间) rg_real	41.41 Å
Rg 误差 (实空间) rg_real_error	1.46 Å
I(0) (实空间) i0_real	3.6390e+08
I(0) 误差 (实空间) i0_real_error	7.0990e+06
Rg (倒空间) rg_reciprocal	41.34 Å
I(0) (倒空间) i0_reciprocal	363900000.0000
解质量估计 total_estimate	0.8744
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	55.3 Å
偏度 Skewness skewness	0.303
峰度 Kurtosis kurtosis	-0.547
角度范围 angular_range	— – 0.1900 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	84160000.0000
实空间数据点数 n_real_points	39
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.857; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.956; Smooth: 0.836

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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	DNA ligase, NAD-dependent
分子量 formula_weight	38032.7 kDa
EC 编号 ec_number	6.5.1.2
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	10774

MEQQPLTLTAATTRAQELRKQLNQYSHEYYVKDQPSVEDYVYDRLYKELVDIETEFPDLITPDSPTQRVGGKVLSGFEKAPHDIPMYSLNDGFSKEDIFAFDERVRKAIGKPVAYCCELKIDGLAISLRYENGVFVRGATRGDGTVGENITENLRTVRSVPMRLTEPISVEVRGECYMPKQSFVALNEEREENGQDIFANPRNAAAGSLRQLDTKIVAKRNLNTFLYTVADFGPMKAKTQFEALEELSAIGFRTNPERQLCQSIDEVWAYIEEYHEKRSTLPYEIDGIVIKVNEFALQDELGFTVKAPRWAIAYKFPPEEAETVLEHHHHHH

来源 Source

来源生物 organism	Enterococcus faecalis
NCBI 分类编号 ncbi_taxonomy_id	226185
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 non-polymer

描述 description	NICOTINAMIDE-ADENINE-DINUCLEOTIDE
分子量 formula_weight	663.4 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

Entity 4 non-polymer

描述 description	SODIUM ION
分子量 formula_weight	23.0 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

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	176

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6. 折叠分类 (SCOP + CATH) 16 domains

SCOP 2.08 (4 domains)

结构域编号 domain_id	d1taea_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.142 — ATP-grasp
超家族 Superfamily superfamily	d.142.2 — DNA ligase/mRNA capping enzyme, catalytic domain
家族 Family family	d.142.2.2 — Adenylation domain of NAD+-dependent DNA ligase

结构域编号 domain_id	d1taeb_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.142 — ATP-grasp
超家族 Superfamily superfamily	d.142.2 — DNA ligase/mRNA capping enzyme, catalytic domain
家族 Family family	d.142.2.2 — Adenylation domain of NAD+-dependent DNA ligase

结构域编号 domain_id	d1taec_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.142 — ATP-grasp
超家族 Superfamily superfamily	d.142.2 — DNA ligase/mRNA capping enzyme, catalytic domain
家族 Family family	d.142.2.2 — Adenylation domain of NAD+-dependent DNA ligase

结构域编号 domain_id	d1taed_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.142 — ATP-grasp
超家族 Superfamily superfamily	d.142.2 — DNA ligase/mRNA capping enzyme, catalytic domain
家族 Family family	d.142.2.2 — Adenylation domain of NAD+-dependent DNA ligase

CATH v4.4 (12 domains)

结构域编号 domain_id	1taeA01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	287 — Helix Hairpins
同源超家族 H-superfamily homologous superfamily	610 — Helix hairpin bin

结构域编号 domain_id	1taeA02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	1490 — Dna Ligase; domain 1
同源超家族 H-superfamily homologous superfamily	70 —

结构域编号 domain_id	1taeA03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	470 — D-amino Acid Aminotransferase; Chain A, domain 1
同源超家族 H-superfamily homologous superfamily	30 — DNA ligase/mRNA capping enzyme

结构域编号 domain_id	1taeB01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	287 — Helix Hairpins
同源超家族 H-superfamily homologous superfamily	610 — Helix hairpin bin

结构域编号 domain_id	1taeB02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	1490 — Dna Ligase; domain 1
同源超家族 H-superfamily homologous superfamily	70 —

结构域编号 domain_id	1taeB03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	470 — D-amino Acid Aminotransferase; Chain A, domain 1
同源超家族 H-superfamily homologous superfamily	30 — DNA ligase/mRNA capping enzyme

结构域编号 domain_id	1taeC01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	287 — Helix Hairpins
同源超家族 H-superfamily homologous superfamily	610 — Helix hairpin bin

结构域编号 domain_id	1taeC02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	1490 — Dna Ligase; domain 1
同源超家族 H-superfamily homologous superfamily	70 —

结构域编号 domain_id	1taeC03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	470 — D-amino Acid Aminotransferase; Chain A, domain 1
同源超家族 H-superfamily homologous superfamily	30 — DNA ligase/mRNA capping enzyme

结构域编号 domain_id	1taeD01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	287 — Helix Hairpins
同源超家族 H-superfamily homologous superfamily	610 — Helix hairpin bin

结构域编号 domain_id	1taeD02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	1490 — Dna Ligase; domain 1
同源超家族 H-superfamily homologous superfamily	70 —

结构域编号 domain_id	1taeD03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	470 — D-amino Acid Aminotransferase; Chain A, domain 1
同源超家族 H-superfamily homologous superfamily	30 — DNA ligase/mRNA capping enzyme

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7. 引用文献 (3)

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晶胞边长 a length_a	62.296 Å
晶胞边长 b length_b	135.179 Å
晶胞边长 c length_c	115.797 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	102.29 °
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	2.700 Å
最低分辨率 resolution_low	24.770 Å
R 因子 r_factor	0.2040
R_work r_work	0.2020
R_free r_free	0.2630

fit	/app/data/saxs_computation/ta/1tae/1tae.fit
pddf	/app/data/pr_computation/ta/1tae/1tae.pr.out
profile	/app/data/saxs_computation/ta/1tae/1tae.dat