2an1

Structural Genomics, The crystal structure of a putative kinase from Salmonella typhimurim LT2

Method: X-RAY DIFFRACTION D_max: 104.9 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	2an1
沉积日期 deposition_date	2005-08-10
结构标题 title	Structural Genomics, The crystal structure of a putative kinase from Salmonella typhimurim LT2
关键词 keywords	Structural Genomics, putative kinase, 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	33.83 Å
回转半径 Rg (电子) rg_electron	32.75 Å
零角强度 I(0) i0	227831000.00
分子量 molecular_weight	121670.0 kDa
排除体积 excluded_volume	152630 Å³
包络体积 envelope_volume	195210 Å³
水化壳体积 shell_volume	49073 Å³
包络直径 envelope_diameter	107.0 Å
壳层 Rg shell_rg	39.90 Å
包络 Rg envelope_rg	32.92 Å
形状 Rg shape_rg	32.74 Å
总 Rg total_rg	33.34 Å
总原子数 total_atoms	8566
残基数 n_residues	1095
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	104.9 Å
Rg (实空间) rg_real	33.68 Å
Rg 误差 (实空间) rg_real_error	0.65 Å
I(0) (实空间) i0_real	2.2780e+08
I(0) 误差 (实空间) i0_real_error	3.3980e+06
Rg (倒空间) rg_reciprocal	33.77 Å
I(0) (倒空间) i0_reciprocal	227900000.0000
解质量估计 total_estimate	0.9034
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	44.6 Å
偏度 Skewness skewness	0.142
峰度 Kurtosis kurtosis	-0.514
角度范围 angular_range	— – 0.2350 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	100100000.0000
实空间数据点数 n_real_points	48
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.934; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.995; 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 (2)

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6. 折叠分类 (SCOP + CATH) 8 domains

CATH v4.4 (8 domains)

结构域编号 domain_id	2an1A01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	10330 — Probable inorganic polyphosphate/atp-NAD kinase; domain 1

结构域编号 domain_id	2an1A02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	60 — Sandwich
拓扑 Topology topology	200 — Tumour Suppressor Smad4
同源超家族 H-superfamily homologous superfamily	30 — Probable inorganic polyphosphate/atp-NAD kinase; domain 2

结构域编号 domain_id	2an1B01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	10330 — Probable inorganic polyphosphate/atp-NAD kinase; domain 1

结构域编号 domain_id	2an1B02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	60 — Sandwich
拓扑 Topology topology	200 — Tumour Suppressor Smad4
同源超家族 H-superfamily homologous superfamily	30 — Probable inorganic polyphosphate/atp-NAD kinase; domain 2

结构域编号 domain_id	2an1C01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	10330 — Probable inorganic polyphosphate/atp-NAD kinase; domain 1

结构域编号 domain_id	2an1C02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	60 — Sandwich
拓扑 Topology topology	200 — Tumour Suppressor Smad4
同源超家族 H-superfamily homologous superfamily	30 — Probable inorganic polyphosphate/atp-NAD kinase; domain 2

结构域编号 domain_id	2an1D01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	10330 — Probable inorganic polyphosphate/atp-NAD kinase; domain 1

结构域编号 domain_id	2an1D02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	60 — Sandwich
拓扑 Topology topology	200 — Tumour Suppressor Smad4
同源超家族 H-superfamily homologous superfamily	30 — Probable inorganic polyphosphate/atp-NAD kinase; domain 2

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7. 引用文献 (1)

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晶胞边长 a length_a	98.535 Å
晶胞边长 b length_b	99.323 Å
晶胞边长 c length_c	144.842 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	2.000 Å
最低分辨率 resolution_low	50.000 Å
R 因子 r_factor	0.2016
R_work r_work	0.2000
R_free r_free	0.2326

描述 description	putative kinase
分子量 formula_weight	32621.2 kDa
EC 编号 ec_number	2.7.1.23
来源方法 src_method	man
拷贝数 entity_count	4

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B,C,D
原子数 atom_count	9108

Structural Genomics, The crystal structure of a putative kinase from Salmonella typhimurim LT2

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 (2)

Entity 1 polymer

聚合体 Polymer

来源 Source

Entity 2 water

6. 折叠分类 (SCOP + CATH) 8 domains

CATH v4.4 (8 domains)

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)

来源生物 organism	Salmonella typhimurium
NCBI 分类编号 ncbi_taxonomy_id	99287
宿主生物 host_organism	Escherichia coli BL21

描述 description	water
分子量 formula_weight	18.0 kDa
来源方法 src_method	nat
拷贝数 entity_count	542

fit	/app/data/saxs_computation/an/2an1/2an1.fit
pddf	/app/data/pr_computation/an/2an1/2an1.pr.out
profile	/app/data/saxs_computation/an/2an1/2an1.dat