SAXSdb — 2j9x

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	2j9x
沉积日期 deposition_date	2006-11-16
结构标题 title	Tryptophan Synthase in complex with GP, alpha-D,L-glycerol-phosphate, Cs, pH6.5 - alpha aminoacrylate form - (GP)E(A-A)
关键词 keywords	;AROMATIC AMINO ACID BIOSYNTHESIS, TRYPTOPHAN BIOSYNTHESIS, CRBON- OXYGEN LYASE, AMINO-ACID BIOSYNTHESIS, LYASE, ALLOSTERIC ENZYME, PYRIDOXAL PHOSPHATE, SYNTHASE ;; 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	26.88 Å
回转半径 Rg (电子) rg_electron	26.11 Å
零角强度 I(0) i0	80657900.00
分子量 molecular_weight	70531.0 kDa
排除体积 excluded_volume	88090 Å³
包络体积 envelope_volume	98696 Å³
水化壳体积 shell_volume	31660 Å³
包络直径 envelope_diameter	93.7 Å
壳层 Rg shell_rg	33.62 Å
包络 Rg envelope_rg	26.37 Å
形状 Rg shape_rg	26.08 Å
总 Rg total_rg	26.95 Å
总原子数 total_atoms	4927
残基数 n_residues	659
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	91.1 Å
Rg (实空间) rg_real	26.94 Å
Rg 误差 (实空间) rg_real_error	0.59 Å
I(0) (实空间) i0_real	8.0660e+07
I(0) 误差 (实空间) i0_real_error	1.1440e+06
Rg (倒空间) rg_reciprocal	26.92 Å
I(0) (倒空间) i0_reciprocal	80660000.0000
解质量估计 total_estimate	0.8645
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	29.3 Å
偏度 Skewness skewness	0.456
峰度 Kurtosis kurtosis	-0.247
角度范围 angular_range	— – 0.2950 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	25880000.0000
实空间数据点数 n_real_points	60
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.777; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.938; Smooth: 0.966

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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 (7)

Entity 1 polymer

描述 description	TRYPTOPHAN SYNTHASE ALPHA CHAIN
分子量 formula_weight	28698.8 kDa
EC 编号 ec_number	4.2.1.20
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
原子数 atom_count	5345

MERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLSRSGVTGAENRGALPLHHLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASRA

来源 Source

来源生物 organism	SALMONELLA TYPHIMURIUM
NCBI 分类编号 ncbi_taxonomy_id	602
宿主生物 host_organism	ESCHERICHIA COLI

Entity 2 polymer

描述 description	TRYPTOPHAN SYNTHASE BETA CHAIN
分子量 formula_weight	42787.7 kDa
EC 编号 ec_number	4.2.1.20
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	B

TTLLNPYFGEFGGMYVPQILMPALNQLEEAFVSAQKDPEFQAQFADLLKNYAGRPTALTKCQNITAGTRTTLYLKREDLLHGGAHKTNQVLGQALLAKRMGKSEIIAETGAGQHGVASALASALLGLKCRIYMGAKDVERQSPNVFRMRLMGAEVIPVHSGSATLKDACNEALRDWSGSYETAHYMLGTAAGPHPYPTIVREFQRMIGEETKAQILDKEGRLPDAVIACVGGGSNAIGMFADFINDTSVGLIGVEPGGHGIETGEHGAPLKHGRVGIYFGMKAPMMQTADGQIEESYSISAGLDFPSVGPQHAYLNSIGRADYVSITDDEALEAFKTLCRHEGIIPALESSHALAHALKMMREQPEKEQLLVVNLSGRGDKDIFTVHDILKARGEI

来源 Source

来源生物 organism	SALMONELLA TYPHIMURIUM
NCBI 分类编号 ncbi_taxonomy_id	602
宿主生物 host_organism	ESCHERICHIA COLI

Entity 3 non-polymer

描述 description	SN-GLYCEROL-3-PHOSPHATE
分子量 formula_weight	172.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 4 non-polymer

描述 description	2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]ACRYLIC ACID
分子量 formula_weight	318.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 5 non-polymer

描述 description	CESIUM ION
分子量 formula_weight	132.9 kDa
来源方法 src_method	syn
拷贝数 entity_count	3

Entity 6 non-polymer

描述 description	DIMETHYL SULFOXIDE
分子量 formula_weight	78.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	3

Entity 7 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	418

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6. 折叠分类 (SCOP + CATH) 5 domains

SCOP 2.08 (2 domains)

结构域编号 domain_id	d2j9xa_
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.1.2 — Ribulose-phoshate binding barrel
家族 Family family	c.1.2.4 — Tryptophan biosynthesis enzymes

结构域编号 domain_id	d2j9xb_
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 (3 domains)

结构域编号 domain_id	2j9xA00
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	70 — Aldolase class I

结构域编号 domain_id	2j9xB01
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	2j9xB02
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	183.212 Å
晶胞边长 b length_b	59.621 Å
晶胞边长 c length_c	67.389 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	94.63 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	4

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	1.900 Å
最低分辨率 resolution_low	19.630 Å
R 因子 r_factor	0.2150
R_work r_work	0.2150
R_free r_free	0.2400

fit	/app/data/saxs_computation/j9/2j9x/2j9x.fit
pddf	/app/data/pr_computation/j9/2j9x/2j9x.pr.out
profile	/app/data/saxs_computation/j9/2j9x/2j9x.dat

Tryptophan Synthase in complex with GP, alpha-D,L-glycerol-phosphate, Cs, pH6.5 - alpha aminoacrylate form - (GP)E(A-A)

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 (7)

Entity 1 polymer

聚合体 Polymer

来源 Source

Entity 2 polymer

聚合体 Polymer

来源 Source

Entity 3 non-polymer

Entity 4 non-polymer

Entity 5 non-polymer

Entity 6 non-polymer

Entity 7 water

6. 折叠分类 (SCOP + CATH) 5 domains

SCOP 2.08 (2 domains)

CATH v4.4 (3 domains)

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)