SAXSdb — 1o0b

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1o0b
沉积日期 deposition_date	2003-02-20
结构标题 title	CRYSTAL STRUCTURE OF L-GLUTAMINE AND AMPCPP BOUND TO GLUTAMINE AMINOACYL TRNA SYNTHETASE
关键词 keywords	ENGINEERED TRNA, TRNA-PROTEIN COMPLEX, amino acid specificity, LIGASE-RNA COMPLEX; LIGASE/RNA
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	30.60 Å
回转半径 Rg (电子) rg_electron	30.71 Å
零角强度 I(0) i0	168816000.00
分子量 molecular_weight	85138.0 kDa
排除体积 excluded_volume	98439 Å³
包络体积 envelope_volume	125190 Å³
水化壳体积 shell_volume	35364 Å³
包络直径 envelope_diameter	107.4 Å
壳层 Rg shell_rg	36.42 Å
包络 Rg envelope_rg	30.71 Å
形状 Rg shape_rg	30.71 Å
总 Rg total_rg	31.10 Å
总原子数 total_atoms	5888
残基数 n_residues	603
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	101.8 Å
Rg (实空间) rg_real	30.66 Å
Rg 误差 (实空间) rg_real_error	0.93 Å
I(0) (实空间) i0_real	1.6880e+08
I(0) 误差 (实空间) i0_real_error	2.7680e+06
Rg (倒空间) rg_reciprocal	30.64 Å
I(0) (倒空间) i0_reciprocal	168800000.0000
解质量估计 total_estimate	0.6999
解质量评级 solution_quality	REASONABLE a REASONABLE solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	35.3 Å
偏度 Skewness skewness	0.377
峰度 Kurtosis kurtosis	-0.369
角度范围 angular_range	— – 0.2600 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	15460000.0000
实空间数据点数 n_real_points	53
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.886; Stabil: 1.000; Sysdev: 0.193; Positv: 1.000; Valcen: 0.957; Smooth: 0.901

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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 (6)

Entity 1 polymer

描述 description	Glutaminyl tRNA
分子量 formula_weight	24060.3 kDa
突变 mutation	U1G to facilitate in vitro transcription
来源方法 src_method	syn
拷贝数 entity_count	1

聚合体 Polymer

聚合体类型 type	polyribonucleotide
链编号 strand_id	B
原子数 atom_count	6032

UGGGGUAUCGCCAAGCGGUAAGGCACCGGAUUCUGAUUCCGGCAUUCCGAGGUUCGAAUCCUCGUACCCCAGCCA

Entity 2 polymer

描述 description	Glutaminyl-tRNA synthetase
分子量 formula_weight	63565.8 kDa
EC 编号 ec_number	6.1.1.18
来源方法 src_method	man
拷贝数 entity_count	1

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A

MSEAEARPTNFIRQIIDEDLASGKHTTVHTRFPPEPNGYLHIGHAKSICLNFGIAQDYKGQCNLRFDDTNPVKEDIEYVESIKNDVEWLGFHWSGNVRYSSDYFDQLHAYAIELINKGLAYVDELTPEQIREYRGTLTQPGKNSPYRDRSVEENLALFEKMRAGGFEEGKACLRAKIDMASPFIVMRDPVLYRIKFAEHHQTGNKWCIYPMYDFTHCISDALEGITHSLCTLEFQDNRRLYDWVLDNITIPVHPRQYEFSRLNLEYTVMSKRKLNLLVTDKHVEGWDDPRMPTISGLRRRGYTAASIREFCKRIGVTKQDNTIEMASLESCIREDLNENAPRAMAVIDPVKLVIENYQGEGEMVTMPNHPNKPEMGSRQVPFSGEIWIDRADFREEANKQYKRLVLGKEVRLRNAYVIKAERVEKDAEGNITTIFCTYDADTLSKDPADGRKVKGVIHWVSAAHALPVEIRLYDRLFSVPNPGAADDFLSVINPESLVIKQGFAEPSLKDAVAGKAFQFEREGYFCLDSRHSTAEKPVFNRTVGLRDTWAKVGE

来源 Source

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

Entity 3 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	2

Entity 4 non-polymer

描述 description	GLUTAMINE
分子量 formula_weight	146.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 5 non-polymer

描述 description	ADENOSINE MONOPHOSPHATE
分子量 formula_weight	347.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 6 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	144

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6. 折叠分类 (SCOP + CATH) 7 domains

SCOP 2.08 (2 domains)

结构域编号 domain_id	d1o0ba1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.53 — Ribosomal protein L25-like
超家族 Superfamily superfamily	b.53.1 — Ribosomal protein L25-like
家族 Family family	b.53.1.2 — Gln-tRNA synthetase (GlnRS), C-terminal (anticodon-binding) domain

结构域编号 domain_id	d1o0ba2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.26 — Adenine nucleotide alpha hydrolase-like
超家族 Superfamily superfamily	c.26.1 — Nucleotidylyl transferase
家族 Family family	c.26.1.1 — Class I aminoacyl-tRNA synthetases (RS), catalytic domain

CATH v4.4 (5 domains)

结构域编号 domain_id	1o0bA01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	240 — Ribosomal Protein L25; Chain P
同源超家族 H-superfamily homologous superfamily	10 — Ribosomal Protein L25; Chain P

结构域编号 domain_id	1o0bA02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	240 — Ribosomal Protein L25; Chain P
同源超家族 H-superfamily homologous superfamily	10 — Ribosomal Protein L25; Chain P

结构域编号 domain_id	1o0bA03
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	1160 — Glutamyl-tRNA Synthetase; domain 2
同源超家族 H-superfamily homologous superfamily	10 — Glutamyl-trna Synthetase; Domain 2

结构域编号 domain_id	1o0bA04
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	800 — Glutamyl-tRNA Synthetase; domain 3
同源超家族 H-superfamily homologous superfamily	10 — Glutamyl-tRNA Synthetase; Domain 3

结构域编号 domain_id	1o0bA05
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	620 — HUPs

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7. 引用文献 (1)

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晶胞边长 a length_a	236.450 Å
晶胞边长 b length_b	92.890 Å
晶胞边长 c length_c	114.710 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	8

空间群 space_group	C 2 2 21
空间群编号 int_tables_number	20
晶系 crystal_system	—

分辨率 resolution	2.700 Å
最低分辨率 resolution_low	6.000 Å
R 因子 r_factor	0.2161
R_work r_work	0.2160
R_free r_free	0.2890

fit	/app/data/saxs_computation/o0/1o0b/1o0b.fit
pddf	/app/data/pr_computation/o0/1o0b/1o0b.pr.out
profile	/app/data/saxs_computation/o0/1o0b/1o0b.dat

CRYSTAL STRUCTURE OF L-GLUTAMINE AND AMPCPP BOUND TO GLUTAMINE AMINOACYL TRNA SYNTHETASE

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 (6)

Entity 1 polymer

聚合体 Polymer

Entity 2 polymer

聚合体 Polymer

来源 Source

Entity 3 non-polymer

Entity 4 non-polymer

Entity 5 non-polymer

Entity 6 water

6. 折叠分类 (SCOP + CATH) 7 domains

SCOP 2.08 (2 domains)

CATH v4.4 (5 domains)

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)