SAXSdb — 1qsm

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1qsm
沉积日期 deposition_date	1999-06-22
结构标题 title	Histone Acetyltransferase HPA2 from Saccharomyces Cerevisiae in Complex with Acetyl Coenzyme A
关键词 keywords	PROTEIN-ACETYL COENZYME A COMPLEX, ACETYLTRANSFERASE, 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	28.88 Å
回转半径 Rg (电子) rg_electron	27.81 Å
零角强度 I(0) i0	88846700.00
分子量 molecular_weight	73949.0 kDa
排除体积 excluded_volume	92180 Å³
包络体积 envelope_volume	109810 Å³
水化壳体积 shell_volume	32599 Å³
包络直径 envelope_diameter	90.3 Å
壳层 Rg shell_rg	35.50 Å
包络 Rg envelope_rg	27.73 Å
形状 Rg shape_rg	27.81 Å
总 Rg total_rg	28.57 Å
总原子数 total_atoms	5215
残基数 n_residues	600
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	88.2 Å
Rg (实空间) rg_real	28.79 Å
Rg 误差 (实空间) rg_real_error	0.65 Å
I(0) (实空间) i0_real	8.8850e+07
I(0) 误差 (实空间) i0_real_error	1.4550e+06
Rg (倒空间) rg_reciprocal	28.83 Å
I(0) (倒空间) i0_reciprocal	88850000.0000
解质量估计 total_estimate	0.9106
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	30.5 Å
偏度 Skewness skewness	0.161
峰度 Kurtosis kurtosis	-0.652
角度范围 angular_range	— – 0.2750 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	29830000.0000
实空间数据点数 n_real_points	56
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.966; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.942

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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	HPA2 HISTONE ACETYLTRANSFERASE
分子量 formula_weight	17922.1 kDa
EC 编号 ec_number	2.3.1.48
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,C,D
原子数 atom_count	5405

SEDNITVRFVTENDKEGWQRLWKSYQDFYEVSFPDDLDDFNFGRFLDPNIKMWAAVAVESSSEKIIGMINFFNHMTTWDFKDKIYINDLYVDENSRVKGAGGKLIQFVYDEADKLGTPSVYWCTDESNHRAQLLYVKVGYKAPKILYKRKGY

来源 Source

来源生物 organism	Saccharomyces cerevisiae
通用名 common_name	;baker's yeast ;
NCBI 分类编号 ncbi_taxonomy_id	4932
宿主生物 host_organism	Escherichia coli

Entity 2 non-polymer

描述 description	ACETYL COENZYME *A
分子量 formula_weight	809.6 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

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	190

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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	d1qsma_
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	d1qsmb_
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	d1qsmc_
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	d1qsmd_
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

CATH v4.4 (4 domains)

结构域编号 domain_id	1qsmA00
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	1qsmB00
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	1qsmC00
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	1qsmD00
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	145.600 Å
晶胞边长 b length_b	184.100 Å
晶胞边长 c length_c	70.000 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	32

空间群 space_group	C 2 2 21
空间群编号 int_tables_number	20
晶系 crystal_system	—

分辨率 resolution	2.400 Å
最低分辨率 resolution_low	— Å
R 因子 r_factor	0.1680
R_work r_work	0.1680
R_free r_free	0.2440

fit	/app/data/saxs_computation/qs/1qsm/1qsm.fit
pddf	/app/data/pr_computation/qs/1qsm/1qsm.pr.out
profile	/app/data/saxs_computation/qs/1qsm/1qsm.dat

Histone Acetyltransferase HPA2 from Saccharomyces Cerevisiae in Complex with Acetyl Coenzyme A

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 (3)

Entity 1 polymer

聚合体 Polymer

来源 Source

Entity 2 non-polymer

Entity 3 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)