SAXSdb — 1n3e

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1n3e
沉积日期 deposition_date	2002-10-28
结构标题 title	Crystal structure of I-CreI bound to a palindromic DNA sequence I (palindrome of left side of wildtype DNA target sequence)
关键词 keywords	Homing, endonuclease, LAGLIDADG, DNA recognition, HYDROLASE-DNA COMPLEX; HYDROLASE/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	44.15 Å
回转半径 Rg (电子) rg_electron	45.04 Å
零角强度 I(0) i0	194637000.00
分子量 molecular_weight	99105.0 kDa
排除体积 excluded_volume	117480 Å³
包络体积 envelope_volume	154400 Å³
水化壳体积 shell_volume	31902 Å³
包络直径 envelope_diameter	157.5 Å
壳层 Rg shell_rg	42.71 Å
包络 Rg envelope_rg	44.93 Å
形状 Rg shape_rg	45.03 Å
总 Rg total_rg	44.97 Å
总原子数 total_atoms	6865
残基数 n_residues	700
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	161.1 Å
Rg (实空间) rg_real	45.04 Å
Rg 误差 (实空间) rg_real_error	2.44 Å
I(0) (实空间) i0_real	1.9460e+08
I(0) 误差 (实空间) i0_real_error	3.9410e+06
Rg (倒空间) rg_reciprocal	44.16 Å
I(0) (倒空间) i0_reciprocal	194400000.0000
解质量估计 total_estimate	0.5766
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	26.9 Å
偏度 Skewness skewness	0.583
峰度 Kurtosis kurtosis	-0.596
角度范围 angular_range	— – 0.1800 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	7578000.0000
实空间数据点数 n_real_points	37
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.148; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.048; 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 (6)

Entity 1 polymer

描述 description	5'-D(CPGPAPAPAPAPCPGPTPCPGPTPAPC)-3'
分子量 formula_weight	4273.8 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

聚合体 Polymer

聚合体类型 type	polydeoxyribonucleotide
链编号 strand_id	C,E,I,K
原子数 atom_count	7098

CGAAAACGTCGTAC

Entity 2 polymer

描述 description	5'-D(PGPAPCPGPTPTPTPTPCPG)-3'
分子量 formula_weight	3051.0 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

聚合体 Polymer

聚合体类型 type	polydeoxyribonucleotide
链编号 strand_id	D,F,J,L

GACGTTTTCG

Entity 3 polymer

描述 description	DNA endonuclease I-CreI
分子量 formula_weight	18722.6 kDa
EC 编号 ec_number	3.1.-.-
来源方法 src_method	man
拷贝数 entity_count	4

聚合体 Polymer

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

MNTKYNKEFLLYLAGFVDGDGSIIAQIKPNQSYKFKHQLSLTFQVTQKTQRRWFLDKLVDEIGVGYVRDRGSVSDYILSEIKPLHNFLTQLQPFLKLKQKQANLVLKIIEQLPSAKESPDKFLEVCTWVDQIAALNDSKTRKTTSETVRAVLDSLSEKKKSSP

来源 Source

来源生物 organism	Chlamydomonas reinhardtii
NCBI 分类编号 ncbi_taxonomy_id	3055
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	6

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	4

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	233

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6. 折叠分类 (SCOP + CATH) 8 domains

SCOP 2.08 (4 domains)

结构域编号 domain_id	d1n3ea_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.95 — Homing endonuclease-like
超家族 Superfamily superfamily	d.95.2 — Homing endonucleases
家族 Family family	d.95.2.1 — Group I mobile intron endonuclease

结构域编号 domain_id	d1n3eb_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.95 — Homing endonuclease-like
超家族 Superfamily superfamily	d.95.2 — Homing endonucleases
家族 Family family	d.95.2.1 — Group I mobile intron endonuclease

结构域编号 domain_id	d1n3eg_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.95 — Homing endonuclease-like
超家族 Superfamily superfamily	d.95.2 — Homing endonucleases
家族 Family family	d.95.2.1 — Group I mobile intron endonuclease

结构域编号 domain_id	d1n3eh_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.95 — Homing endonuclease-like
超家族 Superfamily superfamily	d.95.2 — Homing endonucleases
家族 Family family	d.95.2.1 — Group I mobile intron endonuclease

CATH v4.4 (4 domains)

结构域编号 domain_id	1n3eA00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	28 — Endonuclease I-creI
同源超家族 H-superfamily homologous superfamily	10 — Homing endonucleases

结构域编号 domain_id	1n3eB00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	28 — Endonuclease I-creI
同源超家族 H-superfamily homologous superfamily	10 — Homing endonucleases

结构域编号 domain_id	1n3eG00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	28 — Endonuclease I-creI
同源超家族 H-superfamily homologous superfamily	10 — Homing endonucleases

结构域编号 domain_id	1n3eH00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	28 — Endonuclease I-creI
同源超家族 H-superfamily homologous superfamily	10 — Homing endonucleases

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7. 引用文献 (1)

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晶胞边长 a length_a	46.730 Å
晶胞边长 b length_b	68.440 Å
晶胞边长 c length_c	301.490 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	16

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	2.500 Å
最低分辨率 resolution_low	46.180 Å
R 因子 r_factor	0.2190
R_work r_work	0.2190
R_free r_free	0.2450

fit	/app/data/saxs_computation/n3/1n3e/1n3e.fit
pddf	/app/data/pr_computation/n3/1n3e/1n3e.pr.out
profile	/app/data/saxs_computation/n3/1n3e/1n3e.dat

Crystal structure of I-CreI bound to a palindromic DNA sequence I (palindrome of left side of wildtype DNA target sequence)

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 (4 domains)

CATH v4.4 (4 domains)

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)