1woa

Structure of the loop6 hinge mutant of Plasmodium falciparum Triosephosphate Isomerase, W168F, complexed with Glycerol-2-phosphate

Method: X-RAY DIFFRACTION D_max: 129.0 Å Quality: GOOD

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

▼

1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1woa
沉积日期 deposition_date	2004-08-12
结构标题 title	Structure of the loop6 hinge mutant of Plasmodium falciparum Triosephosphate Isomerase, W168F, complexed with Glycerol-2-phosphate
关键词 keywords	Triosephosphate Isomerase, Glycerol-2-phosphate, loop6, W168F, ISOMERASE; ISOMERASE
实验方法 method	X-RAY DIFFRACTION

▼

2. SAXS 参数 (CRYSOL 理论计算) 2. SAXS Parameters (CRYSOL)

回转半径 Rg (Guinier) rg_guinier	36.62 Å
回转半径 Rg (电子) rg_electron	36.53 Å
零角强度 I(0) i0	187070000.00
分子量 molecular_weight	110750.0 kDa
排除体积 excluded_volume	138830 Å³
包络体积 envelope_volume	174400 Å³
水化壳体积 shell_volume	41773 Å³
包络直径 envelope_diameter	131.4 Å
壳层 Rg shell_rg	40.33 Å
包络 Rg envelope_rg	36.42 Å
形状 Rg shape_rg	36.51 Å
总 Rg total_rg	36.86 Å
总原子数 total_atoms	7800
残基数 n_residues	984
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

▼

3. P(r) 距离分布 (GNOM 反演) 3. P(r) Analysis (GNOM)

最大尺寸 Dmax dmax	129.0 Å
Rg (实空间) rg_real	36.90 Å
Rg 误差 (实空间) rg_real_error	1.31 Å
I(0) (实空间) i0_real	1.8710e+08
I(0) 误差 (实空间) i0_real_error	3.0520e+06
Rg (倒空间) rg_reciprocal	36.73 Å
I(0) (倒空间) i0_reciprocal	187000000.0000
解质量估计 total_estimate	0.8242
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	33.0 Å
偏度 Skewness skewness	0.513
峰度 Kurtosis kurtosis	-0.247
角度范围 angular_range	— – 0.2150 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	192000000.0000
实空间数据点数 n_real_points	44
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.725; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.710; Smooth: 0.826

▶

4. 晶体学与实验 4. Crystallography & Experiment

▶

5. 实体与聚合体信息 (3)

Entity 1 polymer

描述 description	Triosephosphate isomerase
分子量 formula_weight	27958.7 kDa
EC 编号 ec_number	5.3.1.1
突变 mutation	A163V/W168F
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	7942

MARKYFVAANWKCNGTLESIKSLTNSFNNLDFDPSKLDVVVFPVSVHYDHTRKLLQSKFSTGIQNVSKFGNGSYTGEVSAEIAKDLNIEYVIIGHFERRKYFHETDEDVREKLQASLKNNLKAVVCFGESLEQREQNKTIEVITKQVKAFVDLIDNFDNVILVYEPLFAIGTGKTATPEQAQLVHKEIRKIVKDTCGEKQANQIRILYGGSVNTENCSSLIQQEDIDGFLVGNASLKESFVDIIKSAM

来源 Source

来源生物 organism	Plasmodium falciparum
通用名 common_name	malaria parasite P. falciparum
NCBI 分类编号 ncbi_taxonomy_id	5833
宿主生物 host_organism	Escherichia coli

Entity 2 non-polymer

描述 description	2-HYDROXY-1-(HYDROXYMETHYL)ETHYL DIHYDROGEN PHOSPHATE
分子量 formula_weight	172.1 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	142

▼

6. 折叠分类 (SCOP + CATH) 8 domains

SCOP 2.08 (4 domains)

结构域编号 domain_id	d1woaa_
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.1.1 — Triosephosphate isomerase (TIM)
家族 Family family	c.1.1.1 — Triosephosphate isomerase (TIM)

结构域编号 domain_id	d1woab_
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.1.1 — Triosephosphate isomerase (TIM)
家族 Family family	c.1.1.1 — Triosephosphate isomerase (TIM)

结构域编号 domain_id	d1woac_
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.1.1 — Triosephosphate isomerase (TIM)
家族 Family family	c.1.1.1 — Triosephosphate isomerase (TIM)

结构域编号 domain_id	d1woad_
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.1.1 — Triosephosphate isomerase (TIM)
家族 Family family	c.1.1.1 — Triosephosphate isomerase (TIM)

CATH v4.4 (4 domains)

结构域编号 domain_id	1woaA00
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	70 — Aldolase class I

结构域编号 domain_id	1woaB00
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	70 — Aldolase class I

结构域编号 domain_id	1woaC00
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	70 — Aldolase class I

结构域编号 domain_id	1woaD00
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	70 — Aldolase class I

▶

7. 引用文献 (1)

▶

晶胞边长 a length_a	51.050 Å
晶胞边长 b length_b	108.510 Å
晶胞边长 c length_c	178.750 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	2.800 Å
最低分辨率 resolution_low	20.000 Å
R 因子 r_factor	—
R_work r_work	0.2190
R_free r_free	0.2520

fit	/app/data/saxs_computation/wo/1woa/1woa.fit
pddf	/app/data/pr_computation/wo/1woa/1woa.pr.out
profile	/app/data/saxs_computation/wo/1woa/1woa.dat