9fnh

The glycoside hydrolase family 71 (GH71) member AnGH71C from Aspergillus nidulans in complex with nigerotetraose.

Method: X-RAY DIFFRACTION D_max: 123.5 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

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	9fnh
沉积日期 deposition_date	2024-06-10
结构标题 title	The glycoside hydrolase family 71 (GH71) member AnGH71C from Aspergillus nidulans in complex with nigerotetraose.
关键词 keywords	alpha-glucan, hydrolase, mutan, nigeran, CARBOHYDRATE; CARBOHYDRATE
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	37.99 Å
回转半径 Rg (电子) rg_electron	37.21 Å
零角强度 I(0) i0	512974000.00
分子量 molecular_weight	184100.0 kDa
排除体积 excluded_volume	229130 Å³
包络体积 envelope_volume	278780 Å³
水化壳体积 shell_volume	61056 Å³
包络直径 envelope_diameter	131.8 Å
壳层 Rg shell_rg	44.27 Å
包络 Rg envelope_rg	36.79 Å
形状 Rg shape_rg	37.18 Å
总 Rg total_rg	37.69 Å
总原子数 total_atoms	13020
残基数 n_residues	1602
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	123.5 Å
Rg (实空间) rg_real	37.79 Å
Rg 误差 (实空间) rg_real_error	0.96 Å
I(0) (实空间) i0_real	5.1300e+08
I(0) 误差 (实空间) i0_real_error	9.0760e+06
Rg (倒空间) rg_reciprocal	37.92 Å
I(0) (倒空间) i0_reciprocal	513000000.0000
解质量估计 total_estimate	0.8923
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	50.0 Å
偏度 Skewness skewness	0.147
峰度 Kurtosis kurtosis	-0.476
角度范围 angular_range	— – 0.2100 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	113000000.0000
实空间数据点数 n_real_points	43
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.884; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.989; Smooth: 0.955

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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 (10)

Entity 1 polymer

描述 description	Glycoside hydrolase family 71
分子量 formula_weight	48211.0 kDa
来源方法 src_method	man
拷贝数 entity_count	5

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B,C,D,X
原子数 atom_count	13751

MGSSHHHHHHSSENLYFQGHSLPGANSLTIRKDSNKYVTAHFMVGIVENYTVDDWKHDMELAKETGIDAFALNCASIDSYTDKQLAYAYEAAEEVDFKVFISFDFAYWSNGDTARITSIMQTYADHPGQFQYNGAALVSTFVGDSFDWGPVKRAVDHPIFAVPNLQDPNWAGHATTSIDGAFSWYAWPTDGGNSIIKGPMTTIWDDRFRNNLKDKVYMAPVSPWFSTHFNTKNWVFICEDLPHLRWQQMLEMQPELIEIISWNDYGESHYIGPYSEAHSDDGSAQWTKDFPHDAWRIIAKPYIAAYKAGEREPTVESDQLVYWYRPTPKAVTCSKDPLGPPNGINLLEDSVFVTTLLTEPATLTVGSGSLEFSVDVDAGIVTNSFPMGVGSQAFSVTRDGEEILGGDGGLDVQDRCDYYNFNVYVGSFSA

来源 Source

来源生物 organism	Aspergillus nidulans FGSC A4
NCBI 分类编号 ncbi_taxonomy_id	227321
宿主生物 host_organism	Escherichia coli BL21(DE3)

Entity 2 branched

描述 description	alpha-D-glucopyranose-(1-3)-alpha-D-glucopyranose-(1-3)-alpha-D-glucopyranose-(1-3)-alpha-D-glucopyranose
分子量 formula_weight	666.6 kDa
来源方法 src_method	man
拷贝数 entity_count	2

Entity 3 branched

描述 description	alpha-D-glucopyranose-(1-3)-alpha-D-glucopyranose-(1-3)-alpha-D-glucopyranose
分子量 formula_weight	504.4 kDa
来源方法 src_method	man
拷贝数 entity_count	4

Entity 4 branched

描述 description	alpha-D-glucopyranose-(1-3)-alpha-D-glucopyranose-(1-3)-alpha-D-glucopyranose-(1-3)-beta-D-glucopyranose
分子量 formula_weight	666.6 kDa
来源方法 src_method	man
拷贝数 entity_count	1

Entity 5 branched

描述 description	alpha-D-glucopyranose-(1-3)-alpha-D-glucopyranose
分子量 formula_weight	342.3 kDa
来源方法 src_method	man
拷贝数 entity_count	1

Entity 6 non-polymer

描述 description	SODIUM ION
分子量 formula_weight	23.0 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 7 non-polymer

描述 description	TRIETHYLENE GLYCOL
分子量 formula_weight	150.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 8 non-polymer

描述 description	CITRIC ACID
分子量 formula_weight	192.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 9 non-polymer

描述 description	1,2-ETHANEDIOL
分子量 formula_weight	62.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 10 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	688

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7. 引用文献 (1)

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晶胞边长 a length_a	80.273 Å
晶胞边长 b length_b	82.242 Å
晶胞边长 c length_c	87.069 Å
晶胞夹角 α angle_alpha	103.52 °
晶胞夹角 β angle_beta	105.64 °
晶胞夹角 γ angle_gamma	117.59 °
晶胞分子数 Z z_pdb	5

空间群 space_group	P 1
空间群编号 int_tables_number	1
晶系 crystal_system	triclinic

分辨率 resolution	1.920 Å
最低分辨率 resolution_low	41.700 Å
R 因子 r_factor	0.1693
R_work r_work	0.1652
R_free r_free	0.2202

fit	/app/data/saxs_computation/fn/9fnh/9fnh.fit
pddf	/app/data/pr_computation/fn/9fnh/9fnh.pr.out
profile	/app/data/saxs_computation/fn/9fnh/9fnh.dat