9j0h

The crystal structure of styrene monooxygenase StyA from Streptomyces vilmorinianum

Method: X-RAY DIFFRACTION D_max: 162.1 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	9j0h
沉积日期 deposition_date	2024-08-02
结构标题 title	The crystal structure of styrene monooxygenase StyA from Streptomyces vilmorinianum
关键词 keywords	styrene monooxygenase, StyA, OXIDOREDUCTASE; OXIDOREDUCTASE
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	51.72 Å
回转半径 Rg (电子) rg_electron	51.20 Å
零角强度 I(0) i0	1353670000.00
分子量 molecular_weight	303470.0 kDa
排除体积 excluded_volume	378400 Å³
包络体积 envelope_volume	563250 Å³
水化壳体积 shell_volume	91095 Å³
包络直径 envelope_diameter	160.8 Å
壳层 Rg shell_rg	56.35 Å
包络 Rg envelope_rg	48.93 Å
形状 Rg shape_rg	51.19 Å
总 Rg total_rg	51.41 Å
总原子数 total_atoms	21466
残基数 n_residues	2829
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	162.1 Å
Rg (实空间) rg_real	51.49 Å
Rg 误差 (实空间) rg_real_error	1.30 Å
I(0) (实空间) i0_real	1.3540e+09
I(0) 误差 (实空间) i0_real_error	2.5750e+07
Rg (倒空间) rg_reciprocal	51.89 Å
I(0) (倒空间) i0_reciprocal	1354000000.0000
解质量估计 total_estimate	0.8824
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	70.2 Å
偏度 Skewness skewness	0.038
峰度 Kurtosis kurtosis	-0.548
角度范围 angular_range	— – 0.1500 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	75130000.0000
实空间数据点数 n_real_points	31
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.912; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.977; Smooth: 0.756

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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 (2)

Entity 1 polymer

描述 description	styrene monooxygenase/indole monooxygenase family protein
分子量 formula_weight	47761.6 kDa
突变 mutation	A52G,W86C,D96P,A101G,V162R,D338E
来源方法 src_method	man
拷贝数 entity_count	7

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B,C,D,E,F,G
原子数 atom_count	21480

MGSSHHHHHHSSGLVPRGSMTDTGTGTGNTETDIGIIGSGISGLQLALRLQQLGVPVTLYSAQTAEELGSGRPRNFPARFAPTQAREDSLGVHAWQFDDARVHSCAITIHGEGAPLEFAGALAPPSSVVDFRLYLPHLLTEFARRGGNVRIGPVVVDEVARRHDLVVVANGDRSMRELFPRDPERSPHTTPQRILCSGFYHGIREDVPHELDIHFLPGIGEILRIPFLSRLGPAHVLAFEAVPGGPLEAPAHLDAAADPAGFHREVLRLLAAYAPSLRERVDTARFGLVAPGELAQGGVTPTVRRGWARLADGTCALAIGDAWITNDPLTAQGANLGSHTAFALADLIASATGPLDEAFCRDASARLWDHARHVVEWSNAFLAPPPPHVMELFGRAAGDKQIADAFVGRFHDPVAMWAVLSSPEGVDSFVRSCTEGGRHVTDVAHG

来源 Source

来源生物 organism	Streptomyces vilmorinianum
NCBI 分类编号 ncbi_taxonomy_id	3051092
宿主生物 host_organism	Escherichia coli BL21(DE3)

Entity 2 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	14

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7. 引用文献 (1)

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晶胞边长 a length_a	88.506 Å
晶胞边长 b length_b	112.147 Å
晶胞边长 c length_c	345.324 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	28

空间群 space_group	P 21 21 21
空间群编号 int_tables_number	19
晶系 crystal_system	orthorhombic

分辨率 resolution	2.860 Å
最低分辨率 resolution_low	48.250 Å
R 因子 r_factor	0.2127
R_work r_work	0.2107
R_free r_free	0.2534

fit	/app/data/saxs_computation/j0/9j0h/9j0h.fit
pddf	/app/data/pr_computation/j0/9j0h/9j0h.pr.out
profile	/app/data/saxs_computation/j0/9j0h/9j0h.dat

The crystal structure of styrene monooxygenase StyA from Streptomyces vilmorinianum

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

5. 实体与聚合体信息 (2)

Entity 1 polymer

聚合体 Polymer

来源 Source

Entity 2 water

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)