SAXSdb — 1r6t

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1r6t
沉积日期 deposition_date	2003-10-16
结构标题 title	crystal structure of human tryptophanyl-tRNA synthetase
关键词 keywords	Class Ic tRNA synthetase, Rossmann fold catalytical domain, anticodon recognition domain, bound Trp-AMP, 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	33.73 Å
回转半径 Rg (电子) rg_electron	33.43 Å
零角强度 I(0) i0	135093000.00
分子量 molecular_weight	92996.0 kDa
排除体积 excluded_volume	115970 Å³
包络体积 envelope_volume	144150 Å³
水化壳体积 shell_volume	37782 Å³
包络直径 envelope_diameter	127.4 Å
壳层 Rg shell_rg	38.06 Å
包络 Rg envelope_rg	34.14 Å
形状 Rg shape_rg	33.43 Å
总 Rg total_rg	33.80 Å
总原子数 total_atoms	6484
残基数 n_residues	781
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	120.5 Å
Rg (实空间) rg_real	34.02 Å
Rg 误差 (实空间) rg_real_error	1.07 Å
I(0) (实空间) i0_real	1.3510e+08
I(0) 误差 (实空间) i0_real_error	2.4380e+06
Rg (倒空间) rg_reciprocal	33.84 Å
I(0) (倒空间) i0_reciprocal	135100000.0000
解质量估计 total_estimate	0.8018
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	33.3 Å
偏度 Skewness skewness	0.615
峰度 Kurtosis kurtosis	-0.112
角度范围 angular_range	— – 0.2350 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	24290000.0000
实空间数据点数 n_real_points	48
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.627; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.662; Smooth: 0.876

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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 (4)

Entity 1 polymer

描述 description	Tryptophanyl-tRNA synthetase
分子量 formula_weight	54375.6 kDa
EC 编号 ec_number	6.1.1.2
突变 mutation	S213G, Y214D
来源方法 src_method	man
拷贝数 entity_count	2

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B
原子数 atom_count	6778

MPNSEPASLLELFNSIATQGELVRSLKAGNASKDEIDSAVKMLVSLKMSYKAAAGEDYKADCPPGNPAPTSNHGPDATEAEEDFVDPWTVQTSSAKGIDYDKLIVRFGSSKIDKELINRIERATGQRPHHFLRRGIFFSHRDMNQVLDAYENKKPFYLYTGRGPSSEAMHVGHLIPFIFTKWLQDVFNVPLVIQMTDDEKYLWKDLTLDQAYGDAVENAKDIIACGFDINKTFIFSDLDYMGMSSGFYKNVVKIQKHVTFNQVKGIFGFTDSDCIGKISFPAIQAAPSFSNSFPQIFRDRTDIQCLIPCAIDQDPYFRMTRDVAPRIGYPKPALLHSTFFPALQGAQTKMSASDPNSSIFLTDTAKQIKTKVNKHAFSGGRDTIEEHRQFGGNCDVDVSFMYLTFFLEDDDKLEQIRKDYTSGAMLTGELKKALIEVLQPLIAEHQARRKEVTDEIVKEFMTPRKLAAALEHHHHHH

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	human
NCBI 分类编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Escherichia coli

Entity 2 non-polymer

描述 description	TRYPTOPHANYL-5'AMP
分子量 formula_weight	533.4 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 3 non-polymer

描述 description	GLYCEROL
分子量 formula_weight	92.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 4 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	294

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6. 折叠分类 (SCOP + CATH) 10 domains

SCOP 2.08 (5 domains)

结构域编号 domain_id	d1r6ta1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.16 — S15/NS1 RNA-binding domain
超家族 Superfamily superfamily	a.16.1 — S15/NS1 RNA-binding domain
家族 Family family	a.16.1.3 — a tRNA synthase domain

结构域编号 domain_id	d1r6ta2
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

结构域编号 domain_id	d1r6ta3
类 Class class	l — Artifacts
折叠类型 Fold fold	l.1 — Tags
超家族 Superfamily superfamily	l.1.1 — Tags
家族 Family family	l.1.1.1 — Tags

结构域编号 domain_id	d1r6tb1
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

结构域编号 domain_id	d1r6tb2
类 Class class	l — Artifacts
折叠类型 Fold fold	l.1 — Tags
超家族 Superfamily superfamily	l.1.1 — Tags
家族 Family family	l.1.1.1 — Tags

CATH v4.4 (5 domains)

结构域编号 domain_id	1r6tA01
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	10 — S15/NS1, RNA-binding

结构域编号 domain_id	1r6tA02
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

结构域编号 domain_id	1r6tA03
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	240 — Tyrosyl-Transfer RNA Synthetase
同源超家族 H-superfamily homologous superfamily	10 — Tyrosyl-Transfer RNA Synthetase

结构域编号 domain_id	1r6tB01
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

结构域编号 domain_id	1r6tB02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	240 — Tyrosyl-Transfer RNA Synthetase
同源超家族 H-superfamily homologous superfamily	10 — Tyrosyl-Transfer RNA Synthetase

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7. 引用文献 (1)

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晶胞边长 a length_a	152.146 Å
晶胞边长 b length_b	95.713 Å
晶胞边长 c length_c	98.506 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	91.62 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	8

空间群 space_group	C 1 2 1
空间群编号 int_tables_number	5
晶系 crystal_system	—

分辨率 resolution	2.100 Å
最低分辨率 resolution_low	20.000 Å
R 因子 r_factor	0.2082
R_work r_work	0.2080
R_free r_free	0.2386

fit	/app/data/saxs_computation/r6/1r6t/1r6t.fit
pddf	/app/data/pr_computation/r6/1r6t/1r6t.pr.out
profile	/app/data/saxs_computation/r6/1r6t/1r6t.dat

crystal structure of human tryptophanyl-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