9f8k

;Crystal Structure of PhzA/B from Burkholderia cepacia R18194 in complex with [6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl](3-isopropylphenyl)methanone ;

Method: X-RAY DIFFRACTION D_max: 64.0 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	9f8k
沉积日期 deposition_date	2024-05-06
最后修订 last_revision	2025-04-16
结构标题 title	;Crystal Structure of PhzA/B from Burkholderia cepacia R18194 in complex with [6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl](3-isopropylphenyl)methanone ;
关键词 keywords	;pyocyanin, phenazine biosynthesis, virulence, inhibitor, ketosteroid-isomerase, cocrystal, PhzA/B, Burkholderia cepacia, BIOSYNTHETIC PROTEIN ;; BIOSYNTHETIC PROTEIN
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	20.62 Å
回转半径 Rg (电子) rg_electron	19.60 Å
零角强度 I(0) i0	23338400.00
分子量 molecular_weight	36318.0 kDa
排除体积 excluded_volume	45042 Å³
包络体积 envelope_volume	51208 Å³
水化壳体积 shell_volume	21499 Å³
包络直径 envelope_diameter	63.1 Å
壳层 Rg shell_rg	26.37 Å
包络 Rg envelope_rg	19.90 Å
形状 Rg shape_rg	19.66 Å
总 Rg total_rg	20.28 Å
总原子数 total_atoms	4985
残基数 n_residues	307
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	64.0 Å
Rg (实空间) rg_real	20.52 Å
Rg 误差 (实空间) rg_real_error	0.28 Å
I(0) (实空间) i0_real	2.3340e+07
I(0) 误差 (实空间) i0_real_error	2.8890e+05
Rg (倒空间) rg_reciprocal	20.54 Å
I(0) (倒空间) i0_reciprocal	23340000.0000
解质量估计 total_estimate	0.9056
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	25.0 Å
偏度 Skewness skewness	0.186
峰度 Kurtosis kurtosis	-0.507
角度范围 angular_range	— – 0.3850 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	7269000.0000
实空间数据点数 n_real_points	70
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: 0.995; Smooth: 0.990

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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 (5)

Entity 1 polymer

描述 description	Phenazine biosynthesis protein A/B
分子量 formula_weight	21531.0 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	A,B
原子数 atom_count	5493

MGSSHHHHHHSSGLVPRGSHMSDVESLENTSENRAQVAARQHNRKIVEQYMHTRGEARLKRHLLFTEDGVGGLWTTDSGQPIAIRGREKLGEHAVWSLQCFPDWVWTDIQIFETQDPNWFWVECRGEGAIVFPGYPRGQYRNHFLHSFRFENGLIKEQREFMNPCEQFRSLGIEVPEVRRDGLPS

来源 Source

来源生物 organism	Burkholderia lata
NCBI 分类编号 ncbi_taxonomy_id	482957
宿主生物 host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

描述 description	GLYCEROL
分子量 formula_weight	92.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

Entity 3 non-polymer

描述 description	ACETATE ION
分子量 formula_weight	59.0 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 4 non-polymer

描述 description	[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]-(3-propan-2-ylphenyl)methanone
分子量 formula_weight	388.5 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 5 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	374

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7. 引用文献 (1)

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晶胞边长 a length_a	71.363 Å
晶胞边长 b length_b	79.303 Å
晶胞边长 c length_c	64.064 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	98.41 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	8

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

分辨率 resolution	1.570 Å
最低分辨率 resolution_low	42.900 Å
R 因子 r_factor	0.1538
R_work r_work	0.1527
R_free r_free	0.1749

fit	/app/data/saxs_computation/f8/9f8k/9f8k.fit
pddf	/app/data/pr_computation/f8/9f8k/9f8k.pr.out
profile	/app/data/saxs_computation/f8/9f8k/9f8k.dat

;Crystal Structure of PhzA/B from Burkholderia cepacia R18194 in complex with [6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl](3-isopropylphenyl)methanone ;

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