9bwo

Crystal structure of polyketoacyl-CoA thiolase from Burkholderia sp. in complex with acetyl-coA

Method: X-RAY DIFFRACTION D_max: 82.7 Å Quality: EXCELLENT

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	9bwo
沉积日期 deposition_date	2024-05-21
结构标题 title	Crystal structure of polyketoacyl-CoA thiolase from Burkholderia sp. in complex with acetyl-coA
关键词 keywords	thiolases biosynthetic thiolases type III polyketide synthase, 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	26.91 Å
回转半径 Rg (电子) rg_electron	25.68 Å
零角强度 I(0) i0	117971000.00
分子量 molecular_weight	83175.0 kDa
排除体积 excluded_volume	103320 Å³
包络体积 envelope_volume	120310 Å³
水化壳体积 shell_volume	37235 Å³
包络直径 envelope_diameter	88.6 Å
壳层 Rg shell_rg	34.78 Å
包络 Rg envelope_rg	26.16 Å
形状 Rg shape_rg	25.69 Å
总 Rg total_rg	26.54 Å
总原子数 total_atoms	11671
残基数 n_residues	786
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	82.7 Å
Rg (实空间) rg_real	26.80 Å
Rg 误差 (实空间) rg_real_error	0.48 Å
I(0) (实空间) i0_real	1.1800e+08
I(0) 误差 (实空间) i0_real_error	1.7970e+06
Rg (倒空间) rg_reciprocal	26.83 Å
I(0) (倒空间) i0_reciprocal	118000000.0000
解质量估计 total_estimate	0.9034
解质量评级 solution_quality	EXCELLENT a EXCELLENT solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	32.2 Å
偏度 Skewness skewness	0.266
峰度 Kurtosis kurtosis	-0.403
角度范围 angular_range	— – 0.2950 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	48270000.0000
实空间数据点数 n_real_points	60
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.928; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.997; Smooth: 0.959

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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 (3)

Entity 1 polymer

描述 description	Acetyl-CoA acetyltransferase
分子量 formula_weight	41414.2 kDa
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	B,A
原子数 atom_count	11849

GHMSNAAKEVVVVSGVRTAIGDFGGSLKDFSPTDLGAKVVSEVLSRANVSGDAVGHVVFGHVVNTEPKDMYLARVAAINGGVAQHTPALTVNRLCGSGLQAIVSAAQTIMLGDADVAIGGGSENMSRAPYTVPSARFGQRMGDAKLVDMMLGALHDPFQTIHMGVTAENVARKYGITRDAQDALALESHRRAARAIAEGRFKDQILPISIRTKKGEVAFDTDEHVRHDAGPDDFTKLKPVFVKEDGTVTAGNASGINDAAAAVLMMSADAARAQGVKPLARLVAYAHAGVDPAYMGIGPVPATQKALERAGLKITDLDVIEANEAFAAQACAVTQELGLDPAKVNPNGSGISLGHPIGATGALITVKALYELKRIGGRYALVTMCIGGGQGIAAIFENI

来源 Source

来源生物 organism	Burkholderia sp. RF2-non_BP3
NCBI 分类编号 ncbi_taxonomy_id	1637844
宿主生物 host_organism	Escherichia coli

Entity 2 non-polymer

描述 description	COENZYME A
分子量 formula_weight	767.5 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	178

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7. 引用文献 (2)

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晶胞边长 a length_a	130.292 Å
晶胞边长 b length_b	130.292 Å
晶胞边长 c length_c	121.802 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	16

空间群 space_group	P 43 21 2
空间群编号 int_tables_number	96
晶系 crystal_system	tetragonal

分辨率 resolution	2.230 Å
最低分辨率 resolution_low	44.490 Å
R 因子 r_factor	0.1925
R_work r_work	0.1913
R_free r_free	0.2217

fit	/app/data/saxs_computation/bw/9bwo/9bwo.fit
pddf	/app/data/pr_computation/bw/9bwo/9bwo.pr.out
profile	/app/data/saxs_computation/bw/9bwo/9bwo.dat

Crystal structure of polyketoacyl-CoA thiolase from Burkholderia sp. in complex with acetyl-coA

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