1gv1

Structural Basis for Thermophilic Protein Stability: Structures of Thermophilic and Mesophilic Malate Dehydrogenases

Method: X-RAY DIFFRACTION D_max: 94.4 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	1gv1
沉积日期 deposition_date	2002-02-04
结构标题 title	Structural Basis for Thermophilic Protein Stability: Structures of Thermophilic and Mesophilic Malate Dehydrogenases
关键词 keywords	DEHYDROGENASE, OXIDOREDUCTASE, TRICARBOXYLIC ACID CYCLE, NAD; OXIDOREDUCTASE
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	31.71 Å
回转半径 Rg (电子) rg_electron	30.55 Å
零角强度 I(0) i0	245385000.00
分子量 molecular_weight	127720.0 kDa
排除体积 excluded_volume	161510 Å³
包络体积 envelope_volume	200400 Å³
水化壳体积 shell_volume	51728 Å³
包络直径 envelope_diameter	96.7 Å
壳层 Rg shell_rg	39.81 Å
包络 Rg envelope_rg	30.55 Å
形状 Rg shape_rg	30.55 Å
总 Rg total_rg	31.37 Å
总原子数 total_atoms	8945
残基数 n_residues	1192
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	94.4 Å
Rg (实空间) rg_real	31.45 Å
Rg 误差 (实空间) rg_real_error	0.32 Å
I(0) (实空间) i0_real	2.4540e+08
I(0) 误差 (实空间) i0_real_error	3.4460e+06
Rg (倒空间) rg_reciprocal	31.56 Å
I(0) (倒空间) i0_reciprocal	245400000.0000
解质量估计 total_estimate	0.9063
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	41.5 Å
偏度 Skewness skewness	0.066
峰度 Kurtosis kurtosis	-0.580
角度范围 angular_range	— – 0.2500 Å⁻¹
当前正则化参数 α current_alpha	0.0002
最高正则化参数 α highest_alpha	97680000.0000
实空间数据点数 n_real_points	51
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.951; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.973; Smooth: 0.952

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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) 16 domains

SCOP 2.08 (8 domains)

结构域编号 domain_id	d1gv1a1
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.2 — NAD(P)-binding Rossmann-fold domains
超家族 Superfamily superfamily	c.2.1 — NAD(P)-binding Rossmann-fold domains
家族 Family family	c.2.1.5 — LDH N-terminal domain-like

结构域编号 domain_id	d1gv1a2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.162 — LDH C-terminal domain-like
超家族 Superfamily superfamily	d.162.1 — LDH C-terminal domain-like
家族 Family family	d.162.1.1 — Lactate & malate dehydrogenases, C-terminal domain

结构域编号 domain_id	d1gv1b1
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.2 — NAD(P)-binding Rossmann-fold domains
超家族 Superfamily superfamily	c.2.1 — NAD(P)-binding Rossmann-fold domains
家族 Family family	c.2.1.5 — LDH N-terminal domain-like

结构域编号 domain_id	d1gv1b2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.162 — LDH C-terminal domain-like
超家族 Superfamily superfamily	d.162.1 — LDH C-terminal domain-like
家族 Family family	d.162.1.1 — Lactate & malate dehydrogenases, C-terminal domain

结构域编号 domain_id	d1gv1c1
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.2 — NAD(P)-binding Rossmann-fold domains
超家族 Superfamily superfamily	c.2.1 — NAD(P)-binding Rossmann-fold domains
家族 Family family	c.2.1.5 — LDH N-terminal domain-like

结构域编号 domain_id	d1gv1c2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.162 — LDH C-terminal domain-like
超家族 Superfamily superfamily	d.162.1 — LDH C-terminal domain-like
家族 Family family	d.162.1.1 — Lactate & malate dehydrogenases, C-terminal domain

结构域编号 domain_id	d1gv1d1
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.2 — NAD(P)-binding Rossmann-fold domains
超家族 Superfamily superfamily	c.2.1 — NAD(P)-binding Rossmann-fold domains
家族 Family family	c.2.1.5 — LDH N-terminal domain-like

结构域编号 domain_id	d1gv1d2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.162 — LDH C-terminal domain-like
超家族 Superfamily superfamily	d.162.1 — LDH C-terminal domain-like
家族 Family family	d.162.1.1 — Lactate & malate dehydrogenases, C-terminal domain

CATH v4.4 (8 domains)

结构域编号 domain_id	1gv1A01
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	720 — NAD(P)-binding Rossmann-like Domain

结构域编号 domain_id	1gv1A02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	110 — L-2-Hydroxyisocaproate Dehydrogenase; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Lactate dehydrogenase/glycoside hydrolase, family 4, C-terminal

结构域编号 domain_id	1gv1B01
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	720 — NAD(P)-binding Rossmann-like Domain

结构域编号 domain_id	1gv1B02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	110 — L-2-Hydroxyisocaproate Dehydrogenase; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Lactate dehydrogenase/glycoside hydrolase, family 4, C-terminal

结构域编号 domain_id	1gv1C01
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	720 — NAD(P)-binding Rossmann-like Domain

结构域编号 domain_id	1gv1C02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	110 — L-2-Hydroxyisocaproate Dehydrogenase; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Lactate dehydrogenase/glycoside hydrolase, family 4, C-terminal

结构域编号 domain_id	1gv1D01
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	720 — NAD(P)-binding Rossmann-like Domain

结构域编号 domain_id	1gv1D02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	110 — L-2-Hydroxyisocaproate Dehydrogenase; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Lactate dehydrogenase/glycoside hydrolase, family 4, C-terminal

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7. 引用文献 (1)

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晶胞边长 a length_a	64.425 Å
晶胞边长 b length_b	85.824 Å
晶胞边长 c length_c	117.498 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	104.61 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	8

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	2.500 Å
最低分辨率 resolution_low	19.920 Å
R 因子 r_factor	0.2160
R_work r_work	0.2160
R_free r_free	0.3050

描述 description	MALATE DEHYDROGENASE
分子量 formula_weight	33307.6 kDa
EC 编号 ec_number	1.1.1.37
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	9395

Structural Basis for Thermophilic Protein Stability: Structures of Thermophilic and Mesophilic Malate Dehydrogenases

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) 16 domains

SCOP 2.08 (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	CHLOROBIUM VIBRIOFORME
NCBI 分类编号 ncbi_taxonomy_id	1098
宿主生物 host_organism	ESCHERICHIA COLI

描述 description	water
分子量 formula_weight	18.0 kDa
来源方法 src_method	nat
拷贝数 entity_count	450

fit	/app/data/saxs_computation/gv/1gv1/1gv1.fit
pddf	/app/data/pr_computation/gv/1gv1/1gv1.pr.out
profile	/app/data/saxs_computation/gv/1gv1/1gv1.dat