SAXSdb — 9icu

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	9icu
沉积日期 deposition_date	1995-12-16
结构标题 title	;DNA POLYMERASE BETA (POL B) (E.C.2.7.7.7) COMPLEXED WITH SIX BASE PAIRS OF DNA; SOAKED IN THE PRESENCE OF DTTP (1 MILLIMOLAR) AND MNCL2 (5 MILLIMOLAR) ;
关键词 keywords	;DNA-DIRECTED DNA POLYMERASE, DNA REPLICATION, DNA REPAIR, NUCLEOTIDYLTRANSFERASE, COMPLEX (NUCLEOTIDYLTRANSFERASE-DNA, TRANSFERASE-DNA complex ;; TRANSFERASE/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	23.84 Å
回转半径 Rg (电子) rg_electron	23.39 Å
零角强度 I(0) i0	32840900.00
分子量 molecular_weight	41465.0 kDa
排除体积 excluded_volume	50760 Å³
包络体积 envelope_volume	65766 Å³
水化壳体积 shell_volume	23674 Å³
包络直径 envelope_diameter	74.0 Å
壳层 Rg shell_rg	30.34 Å
包络 Rg envelope_rg	22.99 Å
形状 Rg shape_rg	23.41 Å
总 Rg total_rg	24.14 Å
总原子数 total_atoms	2894
残基数 n_residues	340
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	71.4 Å
Rg (实空间) rg_real	23.72 Å
Rg 误差 (实空间) rg_real_error	0.37 Å
I(0) (实空间) i0_real	3.2840e+07
I(0) 误差 (实空间) i0_real_error	4.2130e+05
Rg (倒空间) rg_reciprocal	23.75 Å
I(0) (倒空间) i0_reciprocal	32840000.0000
解质量估计 total_estimate	0.7158
解质量评级 solution_quality	REASONABLE a REASONABLE solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	31.2 Å
偏度 Skewness skewness	0.127
峰度 Kurtosis kurtosis	-0.535
角度范围 angular_range	— – 0.3350 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	3870000.0000
实空间数据点数 n_real_points	65
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.976; Stabil: 1.000; Sysdev: 0.154; Positv: 1.000; Valcen: 0.999; Smooth: 0.913

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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	;DNA (5'-D(CPAPTPCPTPGP*T)-3') ;
分子量 formula_weight	2088.4 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

聚合体 Polymer

聚合体类型 type	polydeoxyribonucleotide
链编号 strand_id	T
原子数 atom_count	3029

CATCTGT

Entity 2 polymer

描述 description	;DNA (5'-D(CPAPGPAPTPG)-3') ;
分子量 formula_weight	1833.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

聚合体 Polymer

聚合体类型 type	polydeoxyribonucleotide
链编号 strand_id	P

CAGATG

Entity 3 polymer

描述 description	PROTEIN (DNA POLYMERASE BETA (E.C.2.7.7.7))
分子量 formula_weight	38241.7 kDa
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

MSKRKAPQETLNGGITDMLTELANFEKNVSQAIHKYNAYRKAASVIAKYPHKIKSGAEAKKLPGVGTKIAEKIDEFLATGKLRKLEKIRQDDTSSSINFLTRVSGIGPSAARKFVDEGIKTLEDLRKNEDKLNHHQRIGLKYFGDFEKRIPREEMLQMQDIVLNEVKKVDSEYIATVCGSFRRGAESSGDMDVLLTHPSFTSESTKQPKLLHQVVEQLQKVHFITDTLSKGETKFMGVCQLPSKNDEKEYPHRRIDIRLIPKDQYYCGVLYFTGSDIFNKNMRAHALEKGFTINEYTIRPLGVTGVAGEPLPVDSEKDIFDYIQWKYREPKDRSE

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 4 non-polymer

描述 description	MANGANESE (II) ION
分子量 formula_weight	54.9 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 5 non-polymer

描述 description	SODIUM ION
分子量 formula_weight	23.0 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 6 non-polymer

描述 description	THYMIDINE-5'-TRIPHOSPHATE
分子量 formula_weight	482.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

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	135

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6. 折叠分类 (SCOP + CATH) 7 domains

SCOP 2.08 (3 domains)

结构域编号 domain_id	d9icua1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.60 — SAM domain-like
超家族 Superfamily superfamily	a.60.6 — DNA polymerase beta, N-terminal domain-like
家族 Family family	a.60.6.1 — DNA polymerase beta, N-terminal domain-like

结构域编号 domain_id	d9icua3
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.60 — SAM domain-like
超家族 Superfamily superfamily	a.60.12 — PsbU/PolX domain-like
家族 Family family	a.60.12.1 — DNA polymerase beta-like, second domain

结构域编号 domain_id	d9icua4
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.218 — Nucleotidyltransferase
超家族 Superfamily superfamily	d.218.1 — Nucleotidyltransferase
家族 Family family	d.218.1.2 — DNA polymerase beta-like

CATH v4.4 (4 domains)

结构域编号 domain_id	9icuA01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	150 — DNA polymerase; domain 1
同源超家族 H-superfamily homologous superfamily	110 — DNA polymerase beta, N-terminal domain-like

结构域编号 domain_id	9icuA02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	150 — DNA polymerase; domain 1
同源超家族 H-superfamily homologous superfamily	20 — 5' to 3' exonuclease, C-terminal subdomain

结构域编号 domain_id	9icuA03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	460 — Beta Polymerase; domain 2
同源超家族 H-superfamily homologous superfamily	10 — Beta Polymerase, domain 2

结构域编号 domain_id	9icuA04
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	210 — Beta Polymerase; domain 3
同源超家族 H-superfamily homologous superfamily	10 — DNA polymerase, thumb domain

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7. 引用文献 (8)

A structural basis for metal ion mutagenicity and nucleotide selectivity in human DNA polymerase beta

Biochemistry (1996)

PMID: 8841119 · DOI: 10.1021/bi9529566 PRIMARY

;Crystal Structures of Human DNA Polymerase Beta Complexed with DNA; Implications for Catalytic Mechanism, Processivity, and Fidelity ;

Biochemistry (1996)

Characterization of the Metal Ion-Binding HHH Motifs in Human DNA Polymerase Beta by X-Ray Structural Analysis

Biochemistry (1996)

Polymerase Structures and Mechanism

Science (1994)

Structures of Ternary Complexes of Rat DNA Polymerase Beta, a DNA Template- Primer, and ddCTP

Science (1994)

Crystal Structure of Rat DNA Polymerase Beta: Evidence for a Common Polymerase Mechanism

Science (1994)

Crystal Structures of Human DNA Polymerase Beta Complexed with Nicked and Gapped DNA Substrates

To be Published

The Role of Thumb Movement and Template Bending in Polymerase Fidelity

To be Published

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晶胞边长 a length_a	178.864 Å
晶胞边长 b length_b	57.684 Å
晶胞边长 c length_c	48.455 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	4

空间群 space_group	P 21 21 2
空间群编号 int_tables_number	18
晶系 crystal_system	—

分辨率 resolution	2.900 Å
最低分辨率 resolution_low	20.000 Å
R 因子 r_factor	0.1670
R_work r_work	—
R_free r_free	—

fit	/app/data/saxs_computation/ic/9icu/9icu.fit
pddf	/app/data/pr_computation/ic/9icu/9icu.pr.out
profile	/app/data/saxs_computation/ic/9icu/9icu.dat

;DNA POLYMERASE BETA (POL B) (E.C.2.7.7.7) COMPLEXED WITH SIX BASE PAIRS OF DNA; SOAKED IN THE PRESENCE OF DTTP (1 MILLIMOLAR) AND MNCL2 (5 MILLIMOLAR) ;

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

Entity 2 polymer

聚合体 Polymer

Entity 3 polymer

聚合体 Polymer

来源 Source

Entity 4 non-polymer

Entity 5 non-polymer

Entity 6 non-polymer

Entity 7 water

6. 折叠分类 (SCOP + CATH) 7 domains

SCOP 2.08 (3 domains)

CATH v4.4 (4 domains)

7. 引用文献 (8)

8. 文件与曲线 (10)

Files (7)

Curves (3)