9h88

Crystal structure of LmrR variant V15aY-RNYW with Val15 replaced by 3-aminotyrosine and evolved as Friedel-Crafts alkylase

Method: X-RAY DIFFRACTION D_max: 81.0 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	9h88
沉积日期 deposition_date	2024-10-28
结构标题 title	Crystal structure of LmrR variant V15aY-RNYW with Val15 replaced by 3-aminotyrosine and evolved as Friedel-Crafts alkylase
关键词 keywords	Artificial enzyme, Friedel-Crafts alkylase, unnatural amino acid, 3-aminotyrosine, directed evolution, DNA BINDING PROTEIN; DNA BINDING 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	21.08 Å
回转半径 Rg (电子) rg_electron	20.05 Å
零角强度 I(0) i0	12718000.00
分子量 molecular_weight	26109.0 kDa
排除体积 excluded_volume	32542 Å³
包络体积 envelope_volume	40168 Å³
水化壳体积 shell_volume	17684 Å³
包络直径 envelope_diameter	82.6 Å
壳层 Rg shell_rg	25.42 Å
包络 Rg envelope_rg	20.62 Å
形状 Rg shape_rg	20.08 Å
总 Rg total_rg	20.77 Å
总原子数 total_atoms	1843
残基数 n_residues	217
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	81.0 Å
Rg (实空间) rg_real	21.23 Å
Rg 误差 (实空间) rg_real_error	0.68 Å
I(0) (实空间) i0_real	1.2720e+07
I(0) 误差 (实空间) i0_real_error	2.0260e+05
Rg (倒空间) rg_reciprocal	21.20 Å
I(0) (倒空间) i0_reciprocal	12720000.0000
解质量估计 total_estimate	0.7807
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	3
主峰位置 r_peak_primary	23.8 Å
偏度 Skewness skewness	0.651
峰度 Kurtosis kurtosis	0.388
角度范围 angular_range	— – 0.3750 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	2474000.0000
实空间数据点数 n_real_points	69
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.494; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.700; Smooth: 0.963

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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	Transcriptional regulator, PadR-like family
分子量 formula_weight	15276.1 kDa
突变 mutation	V15(3-amino-Y),L18R,N19W,M89N,A92N
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	2111

GAEIPKEMLRAQTNYILRWVLKQGDNYVYGIIKQVKEASNGEMELNEATLYTIFKRLEKDGIISSYWGDESQGGRRKYYRLTEIGHENNRLYFESWSRVDKIIENLEANKKSEAIKSRGGSGGWSHPQFEK

来源 Source

来源生物 organism	Lactococcus cremoris subsp. cremoris MG1363
NCBI 分类编号 ncbi_taxonomy_id	416870
宿主生物 host_organism	Escherichia coli

Entity 2 non-polymer

描述 description	NITRATE ION
分子量 formula_weight	62.0 kDa
来源方法 src_method	syn
拷贝数 entity_count	3

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	208

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7. 引用文献 (1)

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晶胞边长 a length_a	45.700 Å
晶胞边长 b length_b	58.533 Å
晶胞边长 c length_c	74.000 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	8

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

分辨率 resolution	1.200 Å
最低分辨率 resolution_low	45.950 Å
R 因子 r_factor	0.1762
R_work r_work	0.1742
R_free r_free	0.2127

fit	/app/data/saxs_computation/h8/9h88/9h88.fit
pddf	/app/data/pr_computation/h8/9h88/9h88.pr.out
profile	/app/data/saxs_computation/h8/9h88/9h88.dat

Crystal structure of LmrR variant V15aY-RNYW with Val15 replaced by 3-aminotyrosine and evolved as Friedel-Crafts alkylase

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