1t4m

STRUCTURE OF A THERMOSTABLE DOUBLE MUTANT OF BACILLUS SUBTILIS LIPASE OBTAINED THROUGH DIRECTED EVOLUTION

Method: X-RAY DIFFRACTION D_max: 47.6 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	1t4m
沉积日期 deposition_date	2004-04-30
结构标题 title	STRUCTURE OF A THERMOSTABLE DOUBLE MUTANT OF BACILLUS SUBTILIS LIPASE OBTAINED THROUGH DIRECTED EVOLUTION
关键词 keywords	ALPHA/BETA HYDROLASE, HYDROLASE; HYDROLASE
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	15.99 Å
回转半径 Rg (电子) rg_electron	14.68 Å
零角强度 I(0) i0	6990740.00
分子量 molecular_weight	19298.0 kDa
排除体积 excluded_volume	24158 Å³
包络体积 envelope_volume	25982 Å³
水化壳体积 shell_volume	14631 Å³
包络直径 envelope_diameter	46.6 Å
壳层 Rg shell_rg	20.99 Å
包络 Rg envelope_rg	14.92 Å
形状 Rg shape_rg	14.66 Å
总 Rg total_rg	15.88 Å
总原子数 total_atoms	1359
残基数 n_residues	179
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	47.6 Å
Rg (实空间) rg_real	15.85 Å
Rg 误差 (实空间) rg_real_error	0.19 Å
I(0) (实空间) i0_real	6.9910e+06
I(0) 误差 (实空间) i0_real_error	6.5120e+04
Rg (倒空间) rg_reciprocal	15.86 Å
I(0) (倒空间) i0_reciprocal	6991000.0000
解质量估计 total_estimate	0.9016
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	22.3 Å
偏度 Skewness skewness	0.021
峰度 Kurtosis kurtosis	-0.463
角度范围 angular_range	— – 0.5000 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	1667000.0000
实空间数据点数 n_real_points	80
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.920; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.975; Smooth: 0.982

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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	LIPASE A
分子量 formula_weight	19475.9 kDa
EC 编号 ec_number	3.1.1.3
突变 mutation	A132D, N166Y
来源方法 src_method	man
拷贝数 entity_count	1

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A
原子数 atom_count	1542

AEHNPVVMVHGIGGASFNFAGIKSYLVSQGWSRDKLYAVDFWDKTGTNYNNGPVLSRFVQKVLDETGAKKVDIVAHSMGGANTLYYIKNLDGGNKVANVVTLGGANRLTTGKALPGTDPNQKILYTSIYSSDDMIVMNYLSRLDGARNVQIHGVGHIGLLYSSQVYSLIKEGLNGGGQNTN

来源 Source

来源生物 organism	Bacillus subtilis
NCBI 分类编号 ncbi_taxonomy_id	1423
宿主生物 host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

描述 description	POTASSIUM ION
分子量 formula_weight	39.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

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	183

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6. 折叠分类 (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

结构域编号 domain_id	d1t4ma_
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.69 — alpha/beta-Hydrolases
超家族 Superfamily superfamily	c.69.1 — alpha/beta-Hydrolases
家族 Family family	c.69.1.18 — Bacterial lipase

CATH v4.4 (1 domains)

结构域编号 domain_id	1t4mA00
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	1820 — Alpha/Beta hydrolase fold, catalytic domain

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7. 引用文献 (2)

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晶胞边长 a length_a	76.015 Å
晶胞边长 b length_b	76.015 Å
晶胞边长 c length_c	103.093 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	120.00 °
晶胞分子数 Z z_pdb	9

空间群 space_group	H 3
空间群编号 int_tables_number	146
晶系 crystal_system	—

分辨率 resolution	2.000 Å
最低分辨率 resolution_low	24.190 Å
R 因子 r_factor	0.2070
R_work r_work	0.2060
R_free r_free	0.2570

fit	/app/data/saxs_computation/t4/1t4m/1t4m.fit
pddf	/app/data/pr_computation/t4/1t4m/1t4m.pr.out
profile	/app/data/saxs_computation/t4/1t4m/1t4m.dat