1zvv

Crystal structure of a ccpa-crh-dna complex

Method: X-RAY DIFFRACTION D_max: 181.5 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	1zvv
沉积日期 deposition_date	2005-06-02
结构标题 title	Crystal structure of a ccpa-crh-dna complex
关键词 keywords	ccpa; crh; dna; complex; lacI member, TRANSCRIPTION-DNA COMPLEX; TRANSCRIPTION/DNA
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	54.16 Å
回转半径 Rg (电子) rg_electron	54.55 Å
零角强度 I(0) i0	401097000.00
分子量 molecular_weight	153310.0 kDa
排除体积 excluded_volume	186520 Å³
包络体积 envelope_volume	310200 Å³
水化壳体积 shell_volume	51513 Å³
包络直径 envelope_diameter	176.6 Å
壳层 Rg shell_rg	52.02 Å
包络 Rg envelope_rg	51.67 Å
形状 Rg shape_rg	54.64 Å
总 Rg total_rg	54.21 Å
总原子数 total_atoms	10615
残基数 n_residues	1290
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	181.5 Å
Rg (实空间) rg_real	54.24 Å
Rg 误差 (实空间) rg_real_error	1.95 Å
I(0) (实空间) i0_real	4.0110e+08
I(0) 误差 (实空间) i0_real_error	8.2630e+06
Rg (倒空间) rg_reciprocal	54.06 Å
I(0) (倒空间) i0_reciprocal	401000000.0000
解质量估计 total_estimate	0.8531
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	75.1 Å
偏度 Skewness skewness	0.208
峰度 Kurtosis kurtosis	-0.574
角度范围 angular_range	— – 0.1450 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	13780000.0000
实空间数据点数 n_real_points	30
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.886; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.966; Smooth: 0.463

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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	DNA recognition strand CRE
分子量 formula_weight	4907.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	3

聚合体 Polymer

聚合体类型 type	polydeoxyribonucleotide
链编号 strand_id	O,T,R
原子数 atom_count	10661

CTGAAAGCGCTTACAG

Entity 2 polymer

描述 description	Glucose-resistance amylase regulator
分子量 formula_weight	36671.6 kDa
来源方法 src_method	man
拷贝数 entity_count	3

聚合体 Polymer

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

MNVTIYDVAREASVSMATVSRVVNGNPNVKPSTRKKVLETIERLGYRPNAVARGLASKKTTTVGVIIPDISNIFYAELARGIEDIASMYKYNIILSNSDQNQDKQLHLLNNMLGKQVDGIIFMSGNVTEEHVEELKKSPVPVVLAASIESTNQIPSVTIDYEQAAFDAVQSLIDSGHKNIAFVSGTLEEPINHAKKVKGYKRALTESGLPVRDSYIVEGDYTYDSGIEAVEKLLEEDEKPTAIFVGTDEMALGVIHGAQDRGLNVPNDLEIIGFDNTRLSTMVRPQLTSVVQPMYDIGAVAMRLLTKYMNKETVDSSIVELPHRIEFRQSTK

来源 Source

来源生物 organism	Bacillus subtilis
NCBI 分类编号 ncbi_taxonomy_id	1423
宿主生物 host_organism	Escherichia coli BL21(DE3)

Entity 3 polymer

描述 description	HPr-like protein crh
分子量 formula_weight	9458.7 kDa
突变 mutation	phosphorylated at Ser46
来源方法 src_method	man
拷贝数 entity_count	3

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	W,P,J

MVQQKVEVRLKTGLQARPAALFVQEANRFTSDIFLEKDGKKVNAKSIMGLMSLAISTGTEITLIAQGEDEQEALEKLAAYVQEEV

来源 Source

来源生物 organism	Bacillus subtilis
NCBI 分类编号 ncbi_taxonomy_id	1423
宿主生物 host_organism	Escherichia coli BL21(DE3)

Entity 4 non-polymer

描述 description	IODIDE ION
分子量 formula_weight	126.9 kDa
来源方法 src_method	syn
拷贝数 entity_count	11

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	46

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6. 折叠分类 (SCOP + CATH) 21 domains

SCOP 2.08 (9 domains)

结构域编号 domain_id	d1zvva1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.35 — lambda repressor-like DNA-binding domains
超家族 Superfamily superfamily	a.35.1 — lambda repressor-like DNA-binding domains
家族 Family family	a.35.1.5 — GalR/LacI-like bacterial regulator

结构域编号 domain_id	d1zvva2
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	d1zvvb1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.35 — lambda repressor-like DNA-binding domains
超家族 Superfamily superfamily	a.35.1 — lambda repressor-like DNA-binding domains
家族 Family family	a.35.1.5 — GalR/LacI-like bacterial regulator

结构域编号 domain_id	d1zvvb2
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	d1zvvg1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.35 — lambda repressor-like DNA-binding domains
超家族 Superfamily superfamily	a.35.1 — lambda repressor-like DNA-binding domains
家族 Family family	a.35.1.5 — GalR/LacI-like bacterial regulator

结构域编号 domain_id	d1zvvg2
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	d1zvvj1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.94 — HPr-like
超家族 Superfamily superfamily	d.94.1 — HPr-like
家族 Family family	d.94.1.1 — HPr-like

结构域编号 domain_id	d1zvvp_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.94 — HPr-like
超家族 Superfamily superfamily	d.94.1 — HPr-like
家族 Family family	d.94.1.1 — HPr-like

结构域编号 domain_id	d1zvvw_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.94 — HPr-like
超家族 Superfamily superfamily	d.94.1 — HPr-like
家族 Family family	d.94.1.1 — HPr-like

CATH v4.4 (12 domains)

结构域编号 domain_id	1zvvA01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	260 — 434 Repressor (Amino-terminal Domain)
同源超家族 H-superfamily homologous superfamily	40 — lambda repressor-like DNA-binding domains

结构域编号 domain_id	1zvvA02
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	1zvvA03
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	1zvvB01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	260 — 434 Repressor (Amino-terminal Domain)
同源超家族 H-superfamily homologous superfamily	40 — lambda repressor-like DNA-binding domains

结构域编号 domain_id	1zvvB02
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	1zvvB03
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	1zvvG01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	260 — 434 Repressor (Amino-terminal Domain)
同源超家族 H-superfamily homologous superfamily	40 — lambda repressor-like DNA-binding domains

结构域编号 domain_id	1zvvG02
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	1zvvG03
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	1zvvJ00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	1340 — Histidine-containing Protein; Chain: A;
同源超家族 H-superfamily homologous superfamily	10 — HPr-like

结构域编号 domain_id	1zvvP00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	1340 — Histidine-containing Protein; Chain: A;
同源超家族 H-superfamily homologous superfamily	10 — HPr-like

结构域编号 domain_id	1zvvW00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	1340 — Histidine-containing Protein; Chain: A;
同源超家族 H-superfamily homologous superfamily	10 — HPr-like

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7. 引用文献 (1)

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晶胞边长 a length_a	83.690 Å
晶胞边长 b length_b	158.100 Å
晶胞边长 c length_c	125.470 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	100.73 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	12

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	2.980 Å
最低分辨率 resolution_low	79.050 Å
R 因子 r_factor	0.2350
R_work r_work	0.2350
R_free r_free	0.2980

fit	/app/data/saxs_computation/zv/1zvv/1zvv.fit
pddf	/app/data/pr_computation/zv/1zvv/1zvv.pr.out
profile	/app/data/saxs_computation/zv/1zvv/1zvv.dat

Crystal structure of a ccpa-crh-dna complex

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 (5)

Entity 1 polymer

聚合体 Polymer

Entity 2 polymer

聚合体 Polymer

来源 Source

Entity 3 polymer

聚合体 Polymer

来源 Source

Entity 4 non-polymer

Entity 5 water

6. 折叠分类 (SCOP + CATH) 21 domains

SCOP 2.08 (9 domains)

CATH v4.4 (12 domains)

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)