1nsl

Crystal structure of Probable acetyltransferase

Method: X-RAY DIFFRACTION D_max: 99.1 Å Quality: EXCELLENT

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	1nsl
沉积日期 deposition_date	2003-01-27
结构标题 title	Crystal structure of Probable acetyltransferase
关键词 keywords	;Structural genomics, Hexamer, Alpha-Beta, PSI, Protein Structure Initiative, Midwest Center for Structural Genomics, MCSG, TRANSFERASE ;; TRANSFERASE
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	34.35 Å
回转半径 Rg (电子) rg_electron	33.35 Å
零角强度 I(0) i0	237536000.00
分子量 molecular_weight	122950.0 kDa
排除体积 excluded_volume	153460 Å³
包络体积 envelope_volume	208180 Å³
水化壳体积 shell_volume	50362 Å³
包络直径 envelope_diameter	95.9 Å
壳层 Rg shell_rg	42.10 Å
包络 Rg envelope_rg	32.01 Å
形状 Rg shape_rg	33.33 Å
总 Rg total_rg	34.13 Å
总原子数 total_atoms	8595
残基数 n_residues	1050
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	99.1 Å
Rg (实空间) rg_real	34.12 Å
Rg 误差 (实空间) rg_real_error	0.35 Å
I(0) (实空间) i0_real	2.3750e+08
I(0) 误差 (实空间) i0_real_error	3.0750e+06
Rg (倒空间) rg_reciprocal	34.26 Å
I(0) (倒空间) i0_reciprocal	237600000.0000
解质量估计 total_estimate	0.9117
解质量评级 solution_quality	EXCELLENT a EXCELLENT solution
P(r) 峰数 n_peaks	1
主峰位置 r_peak_primary	47.4 Å
偏度 Skewness skewness	-0.019
峰度 Kurtosis kurtosis	-0.745
角度范围 angular_range	— – 0.2300 Å⁻¹
当前正则化参数 α current_alpha	0.0002
最高正则化参数 α highest_alpha	49870000.0000
实空间数据点数 n_real_points	47
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.981; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.994; Smooth: 0.910

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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 (3)

Entity 1 polymer

描述 description	Probable acetyltransferase
分子量 formula_weight	21250.8 kDa
来源方法 src_method	man
拷贝数 entity_count	6

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B,C,D,E,F
原子数 atom_count	8614

GMFTCKVNEHITIRLLEPKDAERLAELIIQNQQRLGKWLFFAENPSSADTYRETIIPDWRRQYADLNGIEAGLLYDGSLCGMISLHNLDQVNRKAEIGYWIAKEFEGKGIITAACRKLITYAFEELELNRVAICAAVGNEKSRAVPERIGFLEEGKARDGLYVNGMHHDLVYYSLLKREWEGEK

来源 Source

来源生物 organism	Bacillus subtilis
NCBI 分类编号 ncbi_taxonomy_id	1423
宿主生物 host_organism	Escherichia coli

Entity 2 non-polymer

描述 description	CHLORIDE ION
分子量 formula_weight	35.5 kDa
来源方法 src_method	syn
拷贝数 entity_count	6

Entity 3 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	19

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6. 折叠分类 (SCOP + CATH) 18 domains

SCOP 2.08 (12 domains)

结构域编号 domain_id	d1nsla1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.108 — Acyl-CoA N-acyltransferases (Nat)
超家族 Superfamily superfamily	d.108.1 — Acyl-CoA N-acyltransferases (Nat)
家族 Family family	d.108.1.1 — N-acetyl transferase, NAT

结构域编号 domain_id	d1nsla2
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	d1nslb1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.108 — Acyl-CoA N-acyltransferases (Nat)
超家族 Superfamily superfamily	d.108.1 — Acyl-CoA N-acyltransferases (Nat)
家族 Family family	d.108.1.1 — N-acetyl transferase, NAT

结构域编号 domain_id	d1nslb2
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	d1nslc1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.108 — Acyl-CoA N-acyltransferases (Nat)
超家族 Superfamily superfamily	d.108.1 — Acyl-CoA N-acyltransferases (Nat)
家族 Family family	d.108.1.1 — N-acetyl transferase, NAT

结构域编号 domain_id	d1nslc2
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	d1nsld1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.108 — Acyl-CoA N-acyltransferases (Nat)
超家族 Superfamily superfamily	d.108.1 — Acyl-CoA N-acyltransferases (Nat)
家族 Family family	d.108.1.1 — N-acetyl transferase, NAT

结构域编号 domain_id	d1nsld2
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	d1nsle1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.108 — Acyl-CoA N-acyltransferases (Nat)
超家族 Superfamily superfamily	d.108.1 — Acyl-CoA N-acyltransferases (Nat)
家族 Family family	d.108.1.1 — N-acetyl transferase, NAT

结构域编号 domain_id	d1nsle2
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	d1nslf1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.108 — Acyl-CoA N-acyltransferases (Nat)
超家族 Superfamily superfamily	d.108.1 — Acyl-CoA N-acyltransferases (Nat)
家族 Family family	d.108.1.1 — N-acetyl transferase, NAT

结构域编号 domain_id	d1nslf2
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 (6 domains)

结构域编号 domain_id	1nslA00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	630 — Aminopeptidase
同源超家族 H-superfamily homologous superfamily	30 — Gcn5-related N-acetyltransferase (GNAT)

结构域编号 domain_id	1nslB00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	630 — Aminopeptidase
同源超家族 H-superfamily homologous superfamily	30 — Gcn5-related N-acetyltransferase (GNAT)

结构域编号 domain_id	1nslC00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	630 — Aminopeptidase
同源超家族 H-superfamily homologous superfamily	30 — Gcn5-related N-acetyltransferase (GNAT)

结构域编号 domain_id	1nslD00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	630 — Aminopeptidase
同源超家族 H-superfamily homologous superfamily	30 — Gcn5-related N-acetyltransferase (GNAT)

结构域编号 domain_id	1nslE00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	630 — Aminopeptidase
同源超家族 H-superfamily homologous superfamily	30 — Gcn5-related N-acetyltransferase (GNAT)

结构域编号 domain_id	1nslF00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	630 — Aminopeptidase
同源超家族 H-superfamily homologous superfamily	30 — Gcn5-related N-acetyltransferase (GNAT)

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7. 引用文献 (1)

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晶胞边长 a length_a	59.339 Å
晶胞边长 b length_b	134.185 Å
晶胞边长 c length_c	91.062 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	104.08 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	12

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	2.700 Å
最低分辨率 resolution_low	20.000 Å
R 因子 r_factor	0.2581
R_work r_work	0.2562
R_free r_free	0.2782

fit	/app/data/saxs_computation/ns/1nsl/1nsl.fit
pddf	/app/data/pr_computation/ns/1nsl/1nsl.pr.out
profile	/app/data/saxs_computation/ns/1nsl/1nsl.dat