8j5v

Crystal structure of estZF172 as a novel biocatalyst for the efficient biosynthesis of a chiral intermediate of pregabalin

Method: X-RAY DIFFRACTION D_max: 63.0 Å Quality: REASONABLE

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	8j5v
沉积日期 deposition_date	2023-04-24
结构标题 title	Crystal structure of estZF172 as a novel biocatalyst for the efficient biosynthesis of a chiral intermediate of pregabalin
关键词 keywords	Esterase/lipase Family VIII, Carboxylesterase, LYASE; LYASE
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	20.32 Å
回转半径 Rg (电子) rg_electron	19.17 Å
零角强度 I(0) i0	26232700.00
分子量 molecular_weight	39049.0 kDa
排除体积 excluded_volume	48704 Å³
包络体积 envelope_volume	54079 Å³
水化壳体积 shell_volume	22879 Å³
包络直径 envelope_diameter	65.2 Å
壳层 Rg shell_rg	26.30 Å
包络 Rg envelope_rg	19.40 Å
形状 Rg shape_rg	19.16 Å
总 Rg total_rg	20.07 Å
总原子数 total_atoms	2760
残基数 n_residues	361
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	63.0 Å
Rg (实空间) rg_real	20.19 Å
Rg 误差 (实空间) rg_real_error	0.26 Å
I(0) (实空间) i0_real	2.6230e+07
I(0) 误差 (实空间) i0_real_error	3.4820e+05
Rg (倒空间) rg_reciprocal	20.22 Å
I(0) (倒空间) i0_reciprocal	26230000.0000
解质量估计 total_estimate	0.7098
解质量评级 solution_quality	REASONABLE a REASONABLE solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	26.1 Å
偏度 Skewness skewness	0.164
峰度 Kurtosis kurtosis	-0.384
角度范围 angular_range	— – 0.3900 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	9453000.0000
实空间数据点数 n_real_points	71
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.890; Stabil: 1.000; Sysdev: 0.193; Positv: 1.000; Valcen: 0.980; Smooth: 0.993

▶

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

▶

5. 实体与聚合体信息 (2)

▶

7. 引用文献 (1)

▶

晶胞边长 a length_a	46.378 Å
晶胞边长 b length_b	85.667 Å
晶胞边长 c length_c	89.854 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	4

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	2.050 Å
最低分辨率 resolution_low	44.970 Å
R 因子 r_factor	0.2012
R_work r_work	0.1994
R_free r_free	0.2361

描述 description	Carboxylesterase
分子量 formula_weight	44055.5 kDa
来源方法 src_method	man
拷贝数 entity_count	1

聚合体类型 type	polypeptide(L)
链编号 strand_id	A
原子数 atom_count	2848

Crystal structure of estZF172 as a novel biocatalyst for the efficient biosynthesis of a chiral intermediate of pregabalin

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

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)

来源生物 organism	Pseudomonas putida
通用名 common_name	Arthrobacter siderocapsulatus
NCBI 分类编号 ncbi_taxonomy_id	303
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	88

fit	/app/data/saxs_computation/j5/8j5v/8j5v.fit
pddf	/app/data/pr_computation/j5/8j5v/8j5v.pr.out
profile	/app/data/saxs_computation/j5/8j5v/8j5v.dat