SAXSdb — 1ig9

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1ig9
沉积日期 deposition_date	2001-04-17
结构标题 title	Structure of the Replicating Complex of a Pol Alpha Family DNA Polymerase
关键词 keywords	DNA polymerase, catalytic complex, fidelity, two metal ion mechanism, 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	32.03 Å
回转半径 Rg (电子) rg_electron	31.01 Å
零角强度 I(0) i0	223238000.00
分子量 molecular_weight	114660.0 kDa
排除体积 excluded_volume	141380 Å³
包络体积 envelope_volume	181730 Å³
水化壳体积 shell_volume	47151 Å³
包络直径 envelope_diameter	108.2 Å
壳层 Rg shell_rg	39.50 Å
包络 Rg envelope_rg	30.88 Å
形状 Rg shape_rg	31.01 Å
总 Rg total_rg	31.68 Å
总原子数 total_atoms	8038
残基数 n_residues	932
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	99.3 Å
Rg (实空间) rg_real	31.80 Å
Rg 误差 (实空间) rg_real_error	0.59 Å
I(0) (实空间) i0_real	2.2320e+08
I(0) 误差 (实空间) i0_real_error	3.4420e+06
Rg (倒空间) rg_reciprocal	31.90 Å
I(0) (倒空间) i0_reciprocal	223300000.0000
解质量估计 total_estimate	0.9011
解质量评级 solution_quality	EXCELLENT a EXCELLENT solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	42.6 Å
偏度 Skewness skewness	0.089
峰度 Kurtosis kurtosis	-0.519
角度范围 angular_range	— – 0.2450 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	29540000.0000
实空间数据点数 n_real_points	50
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.923; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.980; Smooth: 0.962

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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 (6)

Entity 1 polymer

描述 description	5'-D(APCPAPGPGPTPAPAPGPCPAPGPTPCPCPGPCPG)-3'
分子量 formula_weight	5550.6 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	8394

ACAGGTAAGCAGTCCGCG

Entity 2 polymer

描述 description	5'-D(GPCPGPGPAPCPTPGPCPTPTPAPCP(DOC))-3'
分子量 formula_weight	4240.8 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

GCGGACTGCTTACC

Entity 3 polymer

描述 description	DNA POLYMERASE
分子量 formula_weight	104655.1 kDa
EC 编号 ec_number	2.7.7.7
突变 mutation	Exonuclease-deficient (D222A/D327A) mutant
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

MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFAIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIAVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF

来源 Source

来源生物 organism	Enterobacteria phage RB69
NCBI 分类编号 ncbi_taxonomy_id	12353
宿主生物 host_organism	Escherichia coli BL21(DE3)

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	4

Entity 5 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 6 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	356

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6. 折叠分类 (SCOP + CATH) 8 domains

SCOP 2.08 (2 domains)

结构域编号 domain_id	d1ig9a1
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.55 — Ribonuclease H-like motif
超家族 Superfamily superfamily	c.55.3 — Ribonuclease H-like
家族 Family family	c.55.3.5 — DnaQ-like 3'-5' exonuclease

结构域编号 domain_id	d1ig9a2
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.8.1.1 — DNA polymerase I

CATH v4.4 (6 domains)

结构域编号 domain_id	1ig9A01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	342 — DNA Polymerase; Chain A, domain 1
同源超家族 H-superfamily homologous superfamily	10 — DNA Polymerase, chain B, domain 1

结构域编号 domain_id	1ig9A02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	420 — Nucleotidyltransferase; domain 5
同源超家族 H-superfamily homologous superfamily	10 — Ribonuclease H-like superfamily/Ribonuclease H

结构域编号 domain_id	1ig9A03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	1600 — Palm domain of DNA polymerase
同源超家族 H-superfamily homologous superfamily	10 — B family DNA polymerase, palm domain

结构域编号 domain_id	1ig9A04
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	287 — Helix Hairpins
同源超家族 H-superfamily homologous superfamily	690 — B family DNA polymerase, finger domain

结构域编号 domain_id	1ig9A05
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	1280 — Monooxygenase
同源超家族 H-superfamily homologous superfamily	300 —

结构域编号 domain_id	1ig9A06
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	1820 — Ribonuclease H-like motif
同源超家族 H-superfamily homologous superfamily	10 — DnaQ-like 3'-5' exonuclease

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7. 引用文献 (3)

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晶胞边长 a length_a	80.787 Å
晶胞边长 b length_b	118.602 Å
晶胞边长 c length_c	127.997 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 21
空间群编号 int_tables_number	19
晶系 crystal_system	—

分辨率 resolution	2.600 Å
最低分辨率 resolution_low	29.750 Å
R 因子 r_factor	0.1970
R_work r_work	0.1970
R_free r_free	0.2580

fit	/app/data/saxs_computation/ig/1ig9/1ig9.fit
pddf	/app/data/pr_computation/ig/1ig9/1ig9.pr.out
profile	/app/data/saxs_computation/ig/1ig9/1ig9.dat

Structure of the Replicating Complex of a Pol Alpha Family DNA Polymerase

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 (6)

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 water

6. 折叠分类 (SCOP + CATH) 8 domains

SCOP 2.08 (2 domains)

CATH v4.4 (6 domains)

7. 引用文献 (3)

8. 文件与曲线 (10)

Files (7)

Curves (3)