9l1r

Crystal structure of AnAE in apo form, a fungal GDSL-Acetylesterase with acetylcholinesterase-like activity from Aspergillus niger

Method: X-RAY DIFFRACTION D_max: 56.5 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

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	9l1r
沉积日期 deposition_date	2024-12-15
结构标题 title	Crystal structure of AnAE in apo form, a fungal GDSL-Acetylesterase with acetylcholinesterase-like activity from Aspergillus niger
关键词 keywords	Acetylcholinesterase-like activity, SGNH hydrolase, GDSL-Acetylesterase, Ser34-His270-Asn267 catalytic triad, 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	18.70 Å
回转半径 Rg (电子) rg_electron	17.50 Å
零角强度 I(0) i0	15062500.00
分子量 molecular_weight	29670.0 kDa
排除体积 excluded_volume	37096 Å³
包络体积 envelope_volume	40019 Å³
水化壳体积 shell_volume	18835 Å³
包络直径 envelope_diameter	57.5 Å
壳层 Rg shell_rg	23.95 Å
包络 Rg envelope_rg	17.68 Å
形状 Rg shape_rg	17.47 Å
总 Rg total_rg	18.48 Å
总原子数 total_atoms	2099
残基数 n_residues	269
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	56.5 Å
Rg (实空间) rg_real	18.57 Å
Rg 误差 (实空间) rg_real_error	0.21 Å
I(0) (实空间) i0_real	1.5060e+07
I(0) 误差 (实空间) i0_real_error	1.6940e+05
Rg (倒空间) rg_reciprocal	18.59 Å
I(0) (倒空间) i0_reciprocal	15060000.0000
解质量估计 total_estimate	0.7458
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	24.8 Å
偏度 Skewness skewness	0.100
峰度 Kurtosis kurtosis	-0.469
角度范围 angular_range	— – 0.4250 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	2607000.0000
实空间数据点数 n_real_points	74
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.930; Stabil: 1.000; Sysdev: 0.313; Positv: 1.000; Valcen: 0.982; 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 (2)

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7. 引用文献 (1)

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晶胞边长 a length_a	78.957 Å
晶胞边长 b length_b	78.957 Å
晶胞边长 c length_c	91.867 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	6

空间群 space_group	P 32 2 1
空间群编号 int_tables_number	154
晶系 crystal_system	—

分辨率 resolution	1.500 Å
最低分辨率 resolution_low	68.380 Å
R 因子 r_factor	0.1487
R_work r_work	0.1473
R_free r_free	0.1749

描述 description	Cellulose-binding GDSL lipase/acylhydrolase
分子量 formula_weight	32376.8 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	2358

Crystal structure of AnAE in apo form, a fungal GDSL-Acetylesterase with acetylcholinesterase-like activity from Aspergillus niger

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	Aspergillus niger
NCBI 分类编号 ncbi_taxonomy_id	5061
宿主生物 host_organism	Escherichia coli BL21(DE3)

描述 description	water
分子量 formula_weight	18.0 kDa
来源方法 src_method	nat
拷贝数 entity_count	259

fit	/app/data/saxs_computation/l1/9l1r/9l1r.fit
pddf	/app/data/pr_computation/l1/9l1r/9l1r.pr.out
profile	/app/data/saxs_computation/l1/9l1r/9l1r.dat