1rys

REPLICATION OF A CIS-SYN THYMINE DIMER AT ATOMIC RESOLUTION

Method: X-RAY DIFFRACTION D_max: 117.2 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	1rys
沉积日期 deposition_date	2003-12-22
结构标题 title	REPLICATION OF A CIS-SYN THYMINE DIMER AT ATOMIC RESOLUTION
关键词 keywords	CPD DIMER, LESION BYPASS, POLYMERASE, 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	34.98 Å
回转半径 Rg (电子) rg_electron	34.83 Å
零角强度 I(0) i0	175919000.00
分子量 molecular_weight	97762.0 kDa
排除体积 excluded_volume	118740 Å³
包络体积 envelope_volume	161880 Å³
水化壳体积 shell_volume	39466 Å³
包络直径 envelope_diameter	127.6 Å
壳层 Rg shell_rg	40.71 Å
包络 Rg envelope_rg	34.18 Å
形状 Rg shape_rg	34.84 Å
总 Rg total_rg	35.22 Å
总原子数 total_atoms	6788
残基数 n_residues	744
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	117.2 Å
Rg (实空间) rg_real	35.08 Å
Rg 误差 (实空间) rg_real_error	0.93 Å
I(0) (实空间) i0_real	1.7590e+08
I(0) 误差 (实空间) i0_real_error	3.1430e+06
Rg (倒空间) rg_reciprocal	35.02 Å
I(0) (倒空间) i0_reciprocal	175900000.0000
解质量估计 total_estimate	0.8885
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	36.5 Å
偏度 Skewness skewness	0.385
峰度 Kurtosis kurtosis	-0.446
角度范围 angular_range	— – 0.2250 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	15520000.0000
实空间数据点数 n_real_points	46
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: 0.945; Smooth: 0.943

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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 (8)

Entity 1 polymer

描述 description	5'-D(GPGPGPGPAPAPGPGPAPTPTPCP*A)-3'
分子量 formula_weight	4080.7 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	C,E
原子数 atom_count	7523

GGGGAAGGATTCA

Entity 2 polymer

描述 description	5'-D(TPCPTPTPTPGPAPAPTPCPCPTPTPCPCPCPCPC)-3'
分子量 formula_weight	5353.5 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,F

TCTTTGAATCCTTCCCCC

Entity 3 polymer

描述 description	DNA polymerase IV
分子量 formula_weight	40257.9 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

MIVLFVDFDYFYAQVEEVLNPSLKGKPVVVCVFSGRFEDSGAVATANYEARKFGVKAGIPIVEAKKILPNAVYLPMRKEVYQQVSSRIMNLLREYSEKIEIASIDEAYLDISDKVRDYREAYNLGLEIKNKILEKEKITVTVGISKNKVFAKIAADMAKPNGIKVIDDEEVKRLIRELDIADVPGIGNITAEKLKKLGINKLVDTLSIEFDKLKGMIGEAKAKYLISLARDEYNEPIRTRVRKSIGRIVTMKRNSRNLEEIKPYLFRAIEESYYKLDKRIPKAIHVVAVTEDLDIVSRGRTFPHGISKETAYSESVKLLQKILEEDERKIRRIGVRFSKFIEAIGLDKFFDT

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	5

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	1

Entity 6 non-polymer

描述 description	1,2-ETHANEDIOL
分子量 formula_weight	62.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 7 non-polymer

描述 description	ADENOSINE-5'-TRIPHOSPHATE
分子量 formula_weight	507.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 8 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	735

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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	d1rysa1
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	d1rysa2
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	d1rysb1
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	d1rysb2
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

CATH v4.4 (8 domains)

结构域编号 domain_id	1rysA01
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	1rysA02
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	1rysA03
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	1rysA04
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	1rysB01
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	1rysB02
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	1rysB03
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	1rysB04
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	98.732 Å
晶胞边长 b length_b	102.290 Å
晶胞边长 c length_c	106.069 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	8

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	2.030 Å
最低分辨率 resolution_low	19.900 Å
R 因子 r_factor	0.2210
R_work r_work	0.2210
R_free r_free	0.2560

fit	/app/data/saxs_computation/ry/1rys/1rys.fit
pddf	/app/data/pr_computation/ry/1rys/1rys.pr.out
profile	/app/data/saxs_computation/ry/1rys/1rys.dat

REPLICATION OF A CIS-SYN THYMINE DIMER AT ATOMIC RESOLUTION

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 (8)

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 non-polymer

Entity 8 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)