SAXSdb — 2hj9

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	2hj9
沉积日期 deposition_date	2006-06-30
结构标题 title	Crystal structure of the Autoinducer-2-bound form of Vibrio harveyi LuxP complexed with the periplasmic domain of LuxQ
关键词 keywords	;PERIPLASMIC BINDING PROTEIN, PER/ARNT/SIMPLE-MINDED (PAS) FOLD, AUTOINDUCER-2 (AI-2), QUORUM SENSING, HISTIDINE SENSOR KINASE, SIGNALING PROTEIN ;; SIGNALING PROTEIN
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	34.02 Å
回转半径 Rg (电子) rg_electron	33.51 Å
零角强度 I(0) i0	230893000.00
分子量 molecular_weight	123010.0 kDa
排除体积 excluded_volume	154060 Å³
包络体积 envelope_volume	192080 Å³
水化壳体积 shell_volume	47934 Å³
包络直径 envelope_diameter	119.2 Å
壳层 Rg shell_rg	40.24 Å
包络 Rg envelope_rg	33.35 Å
形状 Rg shape_rg	33.47 Å
总 Rg total_rg	34.13 Å
总原子数 total_atoms	8698
残基数 n_residues	1081
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	109.8 Å
Rg (实空间) rg_real	34.03 Å
Rg 误差 (实空间) rg_real_error	0.65 Å
I(0) (实空间) i0_real	2.3090e+08
I(0) 误差 (实空间) i0_real_error	3.1480e+06
Rg (倒空间) rg_reciprocal	34.03 Å
I(0) (倒空间) i0_reciprocal	230900000.0000
解质量估计 total_estimate	0.8858
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	39.7 Å
偏度 Skewness skewness	0.373
峰度 Kurtosis kurtosis	-0.301
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	80070000.0000
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: 0.902; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.991; Smooth: 0.814

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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	Autoinducer 2-binding periplasmic protein luxP
分子量 formula_weight	38739.3 kDa
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	9092

GYWGYQEFLDEFPEQRNLTNALSEAVRAQPVPLSKPTQRPIKISVVYPGQQVSDYWVRNIASFEKRLYKLNINYQLNQVFTRPNADIKQQSLSLMEALKSKSDYLIFTLDTTRHRKFVEHVLDSTNTKLILQNITTPVREWDKHQPFLYVGFDHAEGSRELATEFGKFFPKHTYYSVLYFSEGYISDVRGDTFIHQVNRDNNFELQSAYYTKATKQSGYDAAKASLAKHPDVDFIYACSTDVALGAVDALAELGREDIMINGWGGGSAELDAIQKGDLDITVMRMNDDTGIAMAEAIKWDLEDKPVPTVYSGDFEIVTKADSPERIEALKKRAFRYSDN

来源 Source

来源生物 organism	Vibrio harveyi
NCBI 分类编号 ncbi_taxonomy_id	669
宿主生物 host_organism	Escherichia coli BL21

Entity 2 polymer

描述 description	Autoinducer 2 sensor kinase/phosphatase luxQ
分子量 formula_weight	24868.9 kDa
EC 编号 ec_number	3.1.3.-
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	C,D

GSKQQTSALIHNIFDSHFAAIQIHHDSNSKSEVIRDFYTDRDTDVLNFFFLSIDQSDPSHTPEFRFLTDHKGIIWDDGNAHFYGVNDLILDSLANRVSFSNNWYYINVMTSIGSRHMLVRRVPILDPSTGEVLGFSFNAVVLDNNFALMEKLKSESNVDNVVLVANSVPLANSLIGDEPYNVADVLQRKSSDKRLDKLLVIETPIVVNAVTTELCLLTVQD

来源 Source

来源生物 organism	Vibrio harveyi
NCBI 分类编号 ncbi_taxonomy_id	669
宿主生物 host_organism	Escherichia coli BL21

Entity 3 non-polymer

描述 description	3A-METHYL-5,6-DIHYDRO-FURO[2,3-D][1,3,2]DIOXABOROLE-2,2,6,6A-TETRAOL
分子量 formula_weight	192.9 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	394

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6. 折叠分类 (SCOP + CATH) 12 domains

SCOP 2.08 (4 domains)

结构域编号 domain_id	d2hj9a_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.93 — Periplasmic binding protein-like I
超家族 Superfamily superfamily	c.93.1 — Periplasmic binding protein-like I
家族 Family family	c.93.1.1 — L-arabinose binding protein-like

结构域编号 domain_id	d2hj9b_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.93 — Periplasmic binding protein-like I
超家族 Superfamily superfamily	c.93.1 — Periplasmic binding protein-like I
家族 Family family	c.93.1.1 — L-arabinose binding protein-like

结构域编号 domain_id	d2hj9c1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.110 — Profilin-like
超家族 Superfamily superfamily	d.110.6 — Sensory domain-like
家族 Family family	d.110.6.3 — LuxQ-periplasmic domain-like

结构域编号 domain_id	d2hj9d_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.110 — Profilin-like
超家族 Superfamily superfamily	d.110.6 — Sensory domain-like
家族 Family family	d.110.6.3 — LuxQ-periplasmic domain-like

CATH v4.4 (8 domains)

结构域编号 domain_id	2hj9A01
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	2300 — Response regulator

结构域编号 domain_id	2hj9A02
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	2300 — Response regulator

结构域编号 domain_id	2hj9B01
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	2300 — Response regulator

结构域编号 domain_id	2hj9B02
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	2300 — Response regulator

结构域编号 domain_id	2hj9C01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	450 — Beta-Lactamase
同源超家族 H-superfamily homologous superfamily	220 — LuxQ periplasmic domain, N-terminal subdomain

结构域编号 domain_id	2hj9C02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	20 — Single Sheet
拓扑 Topology topology	20 — Anthopleurin-A
同源超家族 H-superfamily homologous superfamily	100 — LuxQ periplasmic domain, C-terminal subdomain

结构域编号 domain_id	2hj9D01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	450 — Beta-Lactamase
同源超家族 H-superfamily homologous superfamily	220 — LuxQ periplasmic domain, N-terminal subdomain

结构域编号 domain_id	2hj9D02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	20 — Single Sheet
拓扑 Topology topology	20 — Anthopleurin-A
同源超家族 H-superfamily homologous superfamily	100 — LuxQ periplasmic domain, C-terminal subdomain

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7. 引用文献 (1)

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晶胞边长 a length_a	83.916 Å
晶胞边长 b length_b	83.916 Å
晶胞边长 c length_c	365.328 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	16

空间群 space_group	P 43 21 2
空间群编号 int_tables_number	96
晶系 crystal_system	—

分辨率 resolution	2.340 Å
最低分辨率 resolution_low	29.700 Å
R 因子 r_factor	0.2097
R_work r_work	0.2069
R_free r_free	0.2618

fit	/app/data/saxs_computation/hj/2hj9/2hj9.fit
pddf	/app/data/pr_computation/hj/2hj9/2hj9.pr.out
profile	/app/data/saxs_computation/hj/2hj9/2hj9.dat

Crystal structure of the Autoinducer-2-bound form of Vibrio harveyi LuxP complexed with the periplasmic domain of LuxQ

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 (4)

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 water

6. 折叠分类 (SCOP + CATH) 12 domains

SCOP 2.08 (4 domains)

CATH v4.4 (8 domains)

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)