SAXSdb — 2akm

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	2akm
沉积日期 deposition_date	2005-08-03
结构标题 title	Fluoride Inhibition of Enolase: Crystal Structure of the Inhibitory Complex
关键词 keywords	enolase; fluoride inhibition; negative cooperativity; glycolysis; crystal structure; isothermal titration calorimetry, LYASE; LYASE
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	27.31 Å
回转半径 Rg (电子) rg_electron	26.35 Å
零角强度 I(0) i0	141818000.00
分子量 molecular_weight	93427.0 kDa
排除体积 excluded_volume	116630 Å³
包络体积 envelope_volume	133080 Å³
水化壳体积 shell_volume	39923 Å³
包络直径 envelope_diameter	88.4 Å
壳层 Rg shell_rg	35.35 Å
包络 Rg envelope_rg	26.53 Å
形状 Rg shape_rg	26.38 Å
总 Rg total_rg	27.12 Å
总原子数 total_atoms	6571
残基数 n_residues	865
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	83.4 Å
Rg (实空间) rg_real	27.15 Å
Rg 误差 (实空间) rg_real_error	0.48 Å
I(0) (实空间) i0_real	1.4180e+08
I(0) 误差 (实空间) i0_real_error	1.8200e+06
Rg (倒空间) rg_reciprocal	27.20 Å
I(0) (倒空间) i0_reciprocal	141800000.0000
解质量估计 total_estimate	0.9036
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	33.1 Å
偏度 Skewness skewness	0.194
峰度 Kurtosis kurtosis	-0.441
角度范围 angular_range	— – 0.2900 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	37050000.0000
实空间数据点数 n_real_points	59
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.928; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.982; Smooth: 0.977

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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 (5)

Entity 1 polymer

描述 description	Gamma enolase
分子量 formula_weight	48018.1 kDa
EC 编号 ec_number	4.2.1.11
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
原子数 atom_count	6948

SIEKIWAREILDSRGNPTVEVDLYTAKGLFRAAVPSGASTGIYEALELRDGDKQRYLGKGVLKAVDHINSTIAPALISSGLSVVEQEKLDNLMLELDGTENKSKFGANAILGVSLAVCKAGAAERELPLYRHIAQLAGNSDLILPVPAFNVINGGSHAGNKLAMQEFMILPVGAESFRDAMRLGAEVYHTLKGVIKDKYGKDATNVGDEGGFAPNILENSEALELVKEAIDKAGYTEKIVIGMDVAASEFYRDGKYDLDFKSPTDPSRYITGDQLGALYQDFVRDYPVVSIEDPFDQDDWAAWSKFTANVGIQIVGDDLTVTNPKRIERAVEEKACNCLLLKVNQIGSVTEAIQACKLAQENGWGVMVSHRSGETEDTFIADLVVGLCTGQIKTGAPCRSERLAKYNQLMRIEEELGDEARFAGHNFRNPSVLHHHHHH

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	human
NCBI 分类编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Escherichia coli

Entity 2 non-polymer

描述 description	MAGNESIUM ION
分子量 formula_weight	24.3 kDa
来源方法 src_method	syn
拷贝数 entity_count	3

Entity 3 non-polymer

描述 description	PHOSPHATE ION
分子量 formula_weight	95.0 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 4 non-polymer

描述 description	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
分子量 formula_weight	122.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 5 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	377

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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	d2akma1
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.1 — TIM beta/alpha-barrel
超家族 Superfamily superfamily	c.1.11 — Enolase C-terminal domain-like
家族 Family family	c.1.11.1 — Enolase

结构域编号 domain_id	d2akma2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.54 — Enolase N-terminal domain-like
超家族 Superfamily superfamily	d.54.1 — Enolase N-terminal domain-like
家族 Family family	d.54.1.1 — Enolase N-terminal domain-like

结构域编号 domain_id	d2akmb1
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.1 — TIM beta/alpha-barrel
超家族 Superfamily superfamily	c.1.11 — Enolase C-terminal domain-like
家族 Family family	c.1.11.1 — Enolase

结构域编号 domain_id	d2akmb2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.54 — Enolase N-terminal domain-like
超家族 Superfamily superfamily	d.54.1 — Enolase N-terminal domain-like
家族 Family family	d.54.1.1 — Enolase N-terminal domain-like

CATH v4.4 (4 domains)

结构域编号 domain_id	2akmA01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	390 — Enolase-like; domain 1
同源超家族 H-superfamily homologous superfamily	10 — Enolase-like, N-terminal domain

结构域编号 domain_id	2akmA02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	20 — Alpha-Beta Barrel
拓扑 Topology topology	20 — TIM Barrel
同源超家族 H-superfamily homologous superfamily	120 — Enolase-like C-terminal domain

结构域编号 domain_id	2akmB01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	390 — Enolase-like; domain 1
同源超家族 H-superfamily homologous superfamily	10 — Enolase-like, N-terminal domain

结构域编号 domain_id	2akmB02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	20 — Alpha-Beta Barrel
拓扑 Topology topology	20 — TIM Barrel
同源超家族 H-superfamily homologous superfamily	120 — Enolase-like C-terminal domain

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7. 引用文献 (1)

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晶胞边长 a length_a	111.739 Å
晶胞边长 b length_b	119.692 Å
晶胞边长 c length_c	68.299 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 2
空间群编号 int_tables_number	18
晶系 crystal_system	—

分辨率 resolution	1.920 Å
最低分辨率 resolution_low	50.000 Å
R 因子 r_factor	0.2419
R_work r_work	0.2114
R_free r_free	0.2492

fit	/app/data/saxs_computation/ak/2akm/2akm.fit
pddf	/app/data/pr_computation/ak/2akm/2akm.pr.out
profile	/app/data/saxs_computation/ak/2akm/2akm.dat

Fluoride Inhibition of Enolase: Crystal Structure of the Inhibitory Complex

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