2asj

oxoG-modified Preinsertion Binary Complex

Method: X-RAY DIFFRACTION D_max: 269.9 Å Quality: SUSPICIOUS

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	2asj
沉积日期 deposition_date	2005-08-23
结构标题 title	oxoG-modified Preinsertion Binary Complex
关键词 keywords	DNA polymerase, 8-oxoguanine, Y-family, lesion bypass, 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	73.18 Å
回转半径 Rg (电子) rg_electron	74.87 Å
零角强度 I(0) i0	138772000.00
分子量 molecular_weight	93702.0 kDa
排除体积 excluded_volume	114820 Å³
包络体积 envelope_volume	228900 Å³
水化壳体积 shell_volume	25198 Å³
包络直径 envelope_diameter	201.0 Å
壳层 Rg shell_rg	84.79 Å
包络 Rg envelope_rg	67.06 Å
形状 Rg shape_rg	74.93 Å
总 Rg total_rg	74.80 Å
总原子数 total_atoms	6533
残基数 n_residues	732
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	269.9 Å
Rg (实空间) rg_real	73.80 Å
Rg 误差 (实空间) rg_real_error	7.24 Å
I(0) (实空间) i0_real	1.3880e+08
I(0) 误差 (实空间) i0_real_error	3.6870e+06
Rg (倒空间) rg_reciprocal	70.10 Å
I(0) (倒空间) i0_reciprocal	137700000.0000
解质量估计 total_estimate	0.3125
解质量评级 solution_quality	SUSPICIOUS a SUSPICIOUS solution
P(r) 峰数 n_peaks	4
主峰位置 r_peak_primary	25.7 Å
偏度 Skewness skewness	0.066
峰度 Kurtosis kurtosis	-1.759
角度范围 angular_range	— – 0.1050 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	2356000.0000
实空间数据点数 n_real_points	22
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.000; Stabil: 0.999; Sysdev: 0.020; Positv: 1.000; Valcen: 0.002; Smooth: 0.000

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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	5'-D(GPGPTPTPGPGPAPTPGPGPTPAP*(DDG))-3'
分子量 formula_weight	4086.7 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

聚合体 Polymer

聚合体类型 type	polydeoxyribonucleotide
链编号 strand_id	D,H
原子数 atom_count	6677

GGTTGGATGGTAG

Entity 2 polymer

描述 description	5'-D(CPTPAPAPCP(8OG)CPTPAPCPCPAPTPCPCPAPAPCP*C)-3'
分子量 formula_weight	5694.7 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

聚合体 Polymer

聚合体类型 type	polydeoxyribonucleotide
链编号 strand_id	E,J

CTAACGCTACCATCCAACC

Entity 3 polymer

描述 description	DNA polymerase IV
分子量 formula_weight	40825.4 kDa
EC 编号 ec_number	2.7.7.7
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

GSHMGGGGGIVLFVDFDYFYAQVEEVLNPSLKGKPVVVCVFSGRFEDSGAVATANYEARKFGVKAGIPIVEAKKILPNAVYLPMRKEVYQQVSSRIMNLLREYSEKIEIASIDEAYLDISDKVRDYREAYNLGLEIKNKILEKEKITVTVGISKNKVFAKIAADMAKPNGIKVIDDEEVKRLIRELDIADVPGIGNITAEKLKKLGINKLVDTLSIEFDKLKGMIGEAKAKYLISLARDEYNEPIRTRVRKSIGRIVTMKRNSRNLEEIKPYLFRAIEESYYKLDKRIPKAIHVVAVTEDLDIVSRGRTFPHGISKETAYSESVKLLQKILEEDERKIRRIGVRFSKFIEAIGLDKFFDT

来源 Source

来源生物 organism	Sulfolobus solfataricus
NCBI 分类编号 ncbi_taxonomy_id	2287
宿主生物 host_organism	Escherichia coli

Entity 4 non-polymer

描述 description	CALCIUM ION
分子量 formula_weight	40.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	3

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	144

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6. 折叠分类 (SCOP + CATH) 14 domains

SCOP 2.08 (6 domains)

结构域编号 domain_id	d2asja1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.240 — Lesion bypass DNA polymerase (Y-family), little finger domain
超家族 Superfamily superfamily	d.240.1 — Lesion bypass DNA polymerase (Y-family), little finger domain
家族 Family family	d.240.1.1 — Lesion bypass DNA polymerase (Y-family), little finger domain

结构域编号 domain_id	d2asja2
类 Class class	e — Multi-domain proteins (alpha and beta)
折叠类型 Fold fold	e.8 — DNA/RNA polymerases
超家族 Superfamily superfamily	e.8.1 — DNA/RNA polymerases
家族 Family family	e.8.1.7 — Lesion bypass DNA polymerase (Y-family), catalytic domain

结构域编号 domain_id	d2asja3
类 Class class	l — Artifacts
折叠类型 Fold fold	l.1 — Tags
超家族 Superfamily superfamily	l.1.1 — Tags
家族 Family family	l.1.1.1 — Tags

结构域编号 domain_id	d2asjb1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.240 — Lesion bypass DNA polymerase (Y-family), little finger domain
超家族 Superfamily superfamily	d.240.1 — Lesion bypass DNA polymerase (Y-family), little finger domain
家族 Family family	d.240.1.1 — Lesion bypass DNA polymerase (Y-family), little finger domain

结构域编号 domain_id	d2asjb2
类 Class class	e — Multi-domain proteins (alpha and beta)
折叠类型 Fold fold	e.8 — DNA/RNA polymerases
超家族 Superfamily superfamily	e.8.1 — DNA/RNA polymerases
家族 Family family	e.8.1.7 — Lesion bypass DNA polymerase (Y-family), catalytic domain

结构域编号 domain_id	d2asjb3
类 Class class	l — Artifacts
折叠类型 Fold fold	l.1 — Tags
超家族 Superfamily superfamily	l.1.1 — Tags
家族 Family family	l.1.1.1 — Tags

CATH v4.4 (8 domains)

结构域编号 domain_id	2asjA01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	70 — Alpha-Beta Plaits
同源超家族 H-superfamily homologous superfamily	270 — Reverse transcriptase/Diguanylate cyclase domain

结构域编号 domain_id	2asjA02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	1170 — MutS, DNA mismatch repair protein, domain I
同源超家族 H-superfamily homologous superfamily	60 —

结构域编号 domain_id	2asjA03
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	2asjA04
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	1490 — Dna Ligase; domain 1
同源超家族 H-superfamily homologous superfamily	100 — DNA polymerase, Y-family, little finger domain

结构域编号 domain_id	2asjB01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	70 — Alpha-Beta Plaits
同源超家族 H-superfamily homologous superfamily	270 — Reverse transcriptase/Diguanylate cyclase domain

结构域编号 domain_id	2asjB02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	1170 — MutS, DNA mismatch repair protein, domain I
同源超家族 H-superfamily homologous superfamily	60 —

结构域编号 domain_id	2asjB03
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	2asjB04
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	1490 — Dna Ligase; domain 1
同源超家族 H-superfamily homologous superfamily	100 — DNA polymerase, Y-family, little finger domain

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7. 引用文献 (1)

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晶胞边长 a length_a	52.219 Å
晶胞边长 b length_b	182.958 Å
晶胞边长 c length_c	52.209 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	107.68 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	4

空间群 space_group	P 1 21 1
空间群编号 int_tables_number	4
晶系 crystal_system	—

分辨率 resolution	2.350 Å
最低分辨率 resolution_low	20.000 Å
R 因子 r_factor	0.2491
R_work r_work	0.2456
R_free r_free	0.3175

fit	/app/data/saxs_computation/as/2asj/2asj.fit
pddf	/app/data/pr_computation/as/2asj/2asj.pr.out
profile	/app/data/saxs_computation/as/2asj/2asj.dat

oxoG-modified Preinsertion Binary 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

Entity 3 polymer

聚合体 Polymer

来源 Source

Entity 4 non-polymer

Entity 5 water

6. 折叠分类 (SCOP + CATH) 14 domains

SCOP 2.08 (6 domains)

CATH v4.4 (8 domains)

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)