2c2b

Crystallographic structure of Arabidopsis thaliana Threonine synthase complexed with pyridoxal phosphate and S-adenosylmethionine

Method: X-RAY DIFFRACTION D_max: 176.6 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	2c2b
沉积日期 deposition_date	2005-09-27
结构标题 title	Crystallographic structure of Arabidopsis thaliana Threonine synthase complexed with pyridoxal phosphate and S-adenosylmethionine
关键词 keywords	THREONINE SYNTHESIS, ALLOSTERY, SYNTHASE, 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	56.54 Å
回转半径 Rg (电子) rg_electron	57.07 Å
零角强度 I(0) i0	1227190000.00
分子量 molecular_weight	293910.0 kDa
排除体积 excluded_volume	367850 Å³
包络体积 envelope_volume	505870 Å³
水化壳体积 shell_volume	77664 Å³
包络直径 envelope_diameter	189.7 Å
壳层 Rg shell_rg	54.37 Å
包络 Rg envelope_rg	56.07 Å
形状 Rg shape_rg	57.04 Å
总 Rg total_rg	57.11 Å
总原子数 total_atoms	20645
残基数 n_residues	2623
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	176.6 Å
Rg (实空间) rg_real	56.92 Å
Rg 误差 (实空间) rg_real_error	1.90 Å
I(0) (实空间) i0_real	1.2270e+09
I(0) 误差 (实空间) i0_real_error	2.4760e+07
Rg (倒空间) rg_reciprocal	56.18 Å
I(0) (倒空间) i0_reciprocal	1226000000.0000
解质量估计 total_estimate	0.7917
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	3
主峰位置 r_peak_primary	37.8 Å
偏度 Skewness skewness	0.384
峰度 Kurtosis kurtosis	-0.687
角度范围 angular_range	— – 0.1400 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	447800000.0000
实空间数据点数 n_real_points	29
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.817; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.835; Smooth: 0.005

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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	THREONINE SYNTHASE 1, CHLOROPLASTIC
分子量 formula_weight	53385.6 kDa
EC 编号 ec_number	4.2.3.1
来源方法 src_method	man
拷贝数 entity_count	6

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B,C,D,E,F
原子数 atom_count	20958

ADGNNIKAPIETAVKPPHRTEDNIRDEARRNRSNAVNPFSAKYVPFNAAPGSTESYSLDEIVYRSRSGGLLDVEHDMEALKRFDGAYWRDLFDSRVGKSTWPYGSGVWSKKEWVLPEIDDDDIVSAFEGNSNLFWAERFGKQFLGMNDLWVKHCGISHTGSFKDLGMTVLVSQVNRLRKMKRPVVGVGCASTGDTSAALSAYCASAGIPSIVFLPANKISMAQLVQPIANGAFVLSIDTDFDGCMKLIREITAELPIYLANSLNSLRLEGQKTAAIEILQQFDWQVPDWVIVPGGNLGNIYAFYKGFKMCQELGLVDRIPRMVCAQAANANPLYLHYKSGWKDFKPMTASTTFASAIQIGDPVSIDRAVYALKKCNGIVEEATEEELMDAMAQADSTGMFICPHTGVALTALFKLRNQGVIAPTDRTVVVSTAHGLKFTQSKIDYHSNAIPDMACRFSNPPVDVKADFGAVMDVLKSYLGSNTLTS

来源 Source

来源生物 organism	ARABIDOPSIS THALIANA
通用名 common_name	MOUSE-EAR CRESS
NCBI 分类编号 ncbi_taxonomy_id	3702
宿主生物 host_organism	ESCHERICHIA COLI

Entity 2 non-polymer

描述 description	S-ADENOSYLMETHIONINE
分子量 formula_weight	398.4 kDa
来源方法 src_method	syn
拷贝数 entity_count	12

Entity 3 non-polymer

描述 description	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
分子量 formula_weight	122.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	3

Entity 4 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	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	313

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6. 折叠分类 (SCOP + CATH) 18 domains

SCOP 2.08 (6 domains)

结构域编号 domain_id	d2c2ba_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.79 — Tryptophan synthase beta subunit-like PLP-dependent enzymes
超家族 Superfamily superfamily	c.79.1 — Tryptophan synthase beta subunit-like PLP-dependent enzymes
家族 Family family	c.79.1.1 — Tryptophan synthase beta subunit-like PLP-dependent enzymes

结构域编号 domain_id	d2c2bb_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.79 — Tryptophan synthase beta subunit-like PLP-dependent enzymes
超家族 Superfamily superfamily	c.79.1 — Tryptophan synthase beta subunit-like PLP-dependent enzymes
家族 Family family	c.79.1.1 — Tryptophan synthase beta subunit-like PLP-dependent enzymes

结构域编号 domain_id	d2c2bc_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.79 — Tryptophan synthase beta subunit-like PLP-dependent enzymes
超家族 Superfamily superfamily	c.79.1 — Tryptophan synthase beta subunit-like PLP-dependent enzymes
家族 Family family	c.79.1.1 — Tryptophan synthase beta subunit-like PLP-dependent enzymes

结构域编号 domain_id	d2c2bd_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.79 — Tryptophan synthase beta subunit-like PLP-dependent enzymes
超家族 Superfamily superfamily	c.79.1 — Tryptophan synthase beta subunit-like PLP-dependent enzymes
家族 Family family	c.79.1.1 — Tryptophan synthase beta subunit-like PLP-dependent enzymes

结构域编号 domain_id	d2c2be_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.79 — Tryptophan synthase beta subunit-like PLP-dependent enzymes
超家族 Superfamily superfamily	c.79.1 — Tryptophan synthase beta subunit-like PLP-dependent enzymes
家族 Family family	c.79.1.1 — Tryptophan synthase beta subunit-like PLP-dependent enzymes

结构域编号 domain_id	d2c2bf_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.79 — Tryptophan synthase beta subunit-like PLP-dependent enzymes
超家族 Superfamily superfamily	c.79.1 — Tryptophan synthase beta subunit-like PLP-dependent enzymes
家族 Family family	c.79.1.1 — Tryptophan synthase beta subunit-like PLP-dependent enzymes

CATH v4.4 (12 domains)

结构域编号 domain_id	2c2bA01
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	1100 —

结构域编号 domain_id	2c2bA02
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	1100 —

结构域编号 domain_id	2c2bB01
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	1100 —

结构域编号 domain_id	2c2bB02
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	1100 —

结构域编号 domain_id	2c2bC01
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	1100 —

结构域编号 domain_id	2c2bC02
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	1100 —

结构域编号 domain_id	2c2bD01
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	1100 —

结构域编号 domain_id	2c2bD02
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	1100 —

结构域编号 domain_id	2c2bE01
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	1100 —

结构域编号 domain_id	2c2bE02
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	1100 —

结构域编号 domain_id	2c2bF01
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	1100 —

结构域编号 domain_id	2c2bF02
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	1100 —

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7. 引用文献 (1)

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晶胞边长 a length_a	191.920 Å
晶胞边长 b length_b	110.846 Å
晶胞边长 c length_c	152.779 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	89.98 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	24

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	2.600 Å
最低分辨率 resolution_low	29.890 Å
R 因子 r_factor	0.2080
R_work r_work	0.2060
R_free r_free	0.2480

fit	/app/data/saxs_computation/c2/2c2b/2c2b.fit
pddf	/app/data/pr_computation/c2/2c2b/2c2b.pr.out
profile	/app/data/saxs_computation/c2/2c2b/2c2b.dat