8ohx

Crystal structure of Beta-glucuronidase from Escherichia coli in complex with siastatin B derived inhibitor

Method: X-RAY DIFFRACTION D_max: 96.9 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

▼

1. 结构基本信息 1. Structure Basics

条目编号 entry_id	8ohx
沉积日期 deposition_date	2023-03-21
结构标题 title	Crystal structure of Beta-glucuronidase from Escherichia coli in complex with siastatin B derived inhibitor
关键词 keywords	Inhibitor, Complex, HYDROLASE; HYDROLASE
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	32.30 Å
回转半径 Rg (电子) rg_electron	31.35 Å
零角强度 I(0) i0	291593000.00
分子量 molecular_weight	135410.0 kDa
排除体积 excluded_volume	168410 Å³
包络体积 envelope_volume	204060 Å³
水化壳体积 shell_volume	51782 Å³
包络直径 envelope_diameter	99.5 Å
壳层 Rg shell_rg	40.23 Å
包络 Rg envelope_rg	31.30 Å
形状 Rg shape_rg	31.31 Å
总 Rg total_rg	32.13 Å
总原子数 total_atoms	9562
残基数 n_residues	1188
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	96.9 Å
Rg (实空间) rg_real	32.11 Å
Rg 误差 (实空间) rg_real_error	0.60 Å
I(0) (实空间) i0_real	2.9160e+08
I(0) 误差 (实空间) i0_real_error	4.4510e+06
Rg (倒空间) rg_reciprocal	32.19 Å
I(0) (倒空间) i0_reciprocal	291600000.0000
解质量估计 total_estimate	0.8902
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	1
主峰位置 r_peak_primary	39.5 Å
偏度 Skewness skewness	0.183
峰度 Kurtosis kurtosis	-0.487
角度范围 angular_range	— – 0.2450 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	80470000.0000
实空间数据点数 n_real_points	50
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.954; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.984; Smooth: 0.724

▶

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

▶

5. 实体与聚合体信息 (3)

Entity 1 polymer

描述 description	Beta-D-glucuronidase
分子量 formula_weight	68375.5 kDa
EC 编号 ec_number	3.2.1.31
来源方法 src_method	man
拷贝数 entity_count	2

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	AAA,BBB
原子数 atom_count	9892

SHMLRPVETPTREIKKLDGLWAFSLDRENCGIDQRWWESALQESRAIAVPGSFNDQFADADIRNYAGNVWYQREVFIPKGWAGQRIVLRFDAVTHYGKVWVNNQEVMEHQGGYTPFEADVTPYVIAGKSVRITVCVNNELNWQTIPPGMVITDENGKKKQSYFHDFFNYAGIHRSVMLYTTPNTWVDDITVVTHVAQDCNHASVDWQVVANGDVSVELRDADQQVVATGQGTSGTLQVVNPHLWQPGEGYLYELCVTAKSQTECDIYPLRVGIRSVAVKGEQFLINHKPFYFTGFGRHEDADLRGKGFDNVLMVHDHALMDWIGANSYRTSHYPYAEEMLDWADEHGIVVIDETAAVGFNLSLGIGFEAGNKPKELYSEEAVNGETQQAHLQAIKELIARDKNHPSVVMWSIANEPDTRPQGAREYFAPLAEATRKLDPTRPITCVNVMFCDAHTDTISDLFDVLCLNRYYGWYVQSGDLETAEKVLEKELLAWQEKLHQPIIITEYGVDTLAGLHSMYTDMWSEEYQCAWLDMYHRVFDRVSAVVGEQVWNFADFATSQGILRVGGNKKGIFTRDRKPKSAAFLLQKRWTGMNFGEKPQQ

来源 Source

来源生物 organism	Escherichia coli
NCBI 分类编号 ncbi_taxonomy_id	562
宿主生物 host_organism	Escherichia coli

Entity 2 non-polymer

描述 description	(3~{S},4~{S},5~{S},6~{R})-4,5,6-tris(oxidanyl)piperidine-3-carboxylic acid
分子量 formula_weight	177.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

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	312

▶

7. 引用文献 (1)

▶

晶胞边长 a length_a	126.281 Å
晶胞边长 b length_b	76.711 Å
晶胞边长 c length_c	141.018 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	102.01 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	8

空间群 space_group	I 1 2 1
空间群编号 int_tables_number	5
晶系 crystal_system	—

分辨率 resolution	1.950 Å
最低分辨率 resolution_low	61.835 Å
R 因子 r_factor	—
R_work r_work	0.2206
R_free r_free	0.2847

fit	/app/data/saxs_computation/oh/8ohx/8ohx.fit
pddf	/app/data/pr_computation/oh/8ohx/8ohx.pr.out
profile	/app/data/saxs_computation/oh/8ohx/8ohx.dat

Crystal structure of Beta-glucuronidase from Escherichia coli in complex with siastatin B derived inhibitor

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