9fhv

Bacteroides ovatus polysaccharide lyase family 38 (BoPL38) wild type in complex pentasaccharide (ManGul)3 at pH 3.5

Method: X-RAY DIFFRACTION D_max: 136.9 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	9fhv
沉积日期 deposition_date	2024-05-28
结构标题 title	Bacteroides ovatus polysaccharide lyase family 38 (BoPL38) wild type in complex pentasaccharide (ManGul)3 at pH 3.5
关键词 keywords	polysaccharide lyase, complex, alginate, LYASE; LYASE
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	42.45 Å
回转半径 Rg (电子) rg_electron	42.04 Å
零角强度 I(0) i0	451933000.00
分子量 molecular_weight	176880.0 kDa
排除体积 excluded_volume	221960 Å³
包络体积 envelope_volume	291900 Å³
水化壳体积 shell_volume	57094 Å³
包络直径 envelope_diameter	138.6 Å
壳层 Rg shell_rg	48.77 Å
包络 Rg envelope_rg	40.68 Å
形状 Rg shape_rg	42.00 Å
总 Rg total_rg	42.48 Å
总原子数 total_atoms	12461
残基数 n_residues	1520
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	136.9 Å
Rg (实空间) rg_real	42.36 Å
Rg 误差 (实空间) rg_real_error	1.06 Å
I(0) (实空间) i0_real	4.5190e+08
I(0) 误差 (实空间) i0_real_error	9.1190e+06
Rg (倒空间) rg_reciprocal	42.45 Å
I(0) (倒空间) i0_reciprocal	452000000.0000
解质量估计 total_estimate	0.8251
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	62.9 Å
偏度 Skewness skewness	0.122
峰度 Kurtosis kurtosis	-0.733
角度范围 angular_range	— – 0.1850 Å⁻¹
当前正则化参数 α current_alpha	0.0001
最高正则化参数 α highest_alpha	112600000.0000
实空间数据点数 n_real_points	38
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.909; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.994; Smooth: 0.000

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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 (4)

Entity 1 polymer

描述 description	Alginate lyase family protein
分子量 formula_weight	45972.2 kDa
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	12608

MGSSHHHHHHSSGLVPRGSHMASAPLGPFNATLLEQLKNDYQKGEKEVTRYIELQEKVAEKYIKMTPLSVTAKKKLPPSKDPRDYMTLSPYWWPDSTKIDGLPYIRKDGERNPEVYEYPERENANRFGDAAYCLGVLYYITGKEVYAKACANHLRTWFTDPKLGMNPNMTYAQAVPGMKKMRGSGFIDSRRFSRALGVAKLIEGSKSWTPSDKKKLDDWATAFCYWMENSTQGQRESHAANNHGLWYEAIHLMVLAYLDRTDRIREVAEQSILPKMGAQIADDGSLPQELKRTLSLHYSTFALEALMEANQITSQIGINLWSTPASNGKVASQAVDYLYPFYLNPEDWKFKQIKPFDQSRAAILLYEAGTALGNQKYVDTAKRIGLKYSTSDVETIPYLVLKKK

来源 Source

来源生物 organism	Bacteroides ovatus
NCBI 分类编号 ncbi_taxonomy_id	28116
宿主生物 host_organism	Escherichia coli

Entity 2 branched

描述 description	;beta-D-mannopyranuronic acid-(1-4)-alpha-L-gulopyranuronic acid-(1-4)-beta-D-mannopyranuronic acid-(1-4)-alpha-L-gulopyranuronic acid-(1-4)-beta-D-mannopyranuronic acid ;
分子量 formula_weight	898.6 kDa
来源方法 src_method	man
拷贝数 entity_count	4

Entity 3 non-polymer

描述 description	SULFATE ION
分子量 formula_weight	96.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 4 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	102

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7. 引用文献 (2)

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晶胞边长 a length_a	198.679 Å
晶胞边长 b length_b	89.700 Å
晶胞边长 c length_c	146.988 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	120.56 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	16

空间群 space_group	C 1 2 1
空间群编号 int_tables_number	5
晶系 crystal_system	monoclinic

分辨率 resolution	2.340 Å
最低分辨率 resolution_low	48.990 Å
R 因子 r_factor	0.1981
R_work r_work	0.1960
R_free r_free	0.2380

fit	/app/data/saxs_computation/fh/9fhv/9fhv.fit
pddf	/app/data/pr_computation/fh/9fhv/9fhv.pr.out
profile	/app/data/saxs_computation/fh/9fhv/9fhv.dat

Bacteroides ovatus polysaccharide lyase family 38 (BoPL38) wild type in complex pentasaccharide (ManGul)3 at pH 3.5

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