8sam

Crystal structure of class III lanthipeptide synthetase LP-GS-ThurKC in complex with ATP

Method: X-RAY DIFFRACTION D_max: 158.2 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	8sam
沉积日期 deposition_date	2023-04-01
结构标题 title	Crystal structure of class III lanthipeptide synthetase LP-GS-ThurKC in complex with ATP
关键词 keywords	;lanthipeptide, synthetase, kinase, lyase, cyclase, complex, class III, RIPP, natural product, transferase, bacterial, labionin, 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	46.03 Å
回转半径 Rg (电子) rg_electron	46.41 Å
零角强度 I(0) i0	544050000.00
分子量 molecular_weight	197520.0 kDa
排除体积 excluded_volume	249420 Å³
包络体积 envelope_volume	337780 Å³
水化壳体积 shell_volume	63200 Å³
包络直径 envelope_diameter	167.8 Å
壳层 Rg shell_rg	47.40 Å
包络 Rg envelope_rg	46.52 Å
形状 Rg shape_rg	46.41 Å
总 Rg total_rg	46.43 Å
总原子数 total_atoms	13924
残基数 n_residues	1717
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	158.2 Å
Rg (实空间) rg_real	46.55 Å
Rg 误差 (实空间) rg_real_error	1.61 Å
I(0) (实空间) i0_real	5.4400e+08
I(0) 误差 (实空间) i0_real_error	1.0550e+07
Rg (倒空间) rg_reciprocal	46.04 Å
I(0) (倒空间) i0_reciprocal	543700000.0000
解质量估计 total_estimate	0.8012
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	46.5 Å
偏度 Skewness skewness	0.602
峰度 Kurtosis kurtosis	-0.197
角度范围 angular_range	— – 0.1700 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	43710000.0000
实空间数据点数 n_real_points	35
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.697; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.950; Smooth: 0.371

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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 (4)

Entity 1 polymer

描述 description	Class III lanthipeptide, Class III lanthionine synthetase LanKC fusion
分子量 formula_weight	102907.0 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	14329

SNAMNTVLELQKLAHDTEGKGQAAESGSGSGSMEGNMLYHRYLKPNSEYYKKIEVRGKDNIYELNDIPDTYAVFLDNESVWKHYHVKGSTLPEQGWKIHVTSSLEDSKDVLDKVARLCIDKKIEFKHLKDKDSFMKMNSKNANRASSGKFITIYPTNNEVFVELLEMISLAIQDFKKGPYILNDKRWKNSNVFYRYGGFKGIFNEHGEHCIRDKEGNLIKDQRNPFYQVPDFVKDFDDYLNTINNSGELENKGESRLGKYKIETALSFSNAGGVYLATRKKDNLKVIIKEARPSAGLDGAAQDALARQKIEYDALKKLKDVSGVVNLIEYFQEWEHYFLVEEFIEGRDLRQWIAQEFPFFEDNNGMSNHIKDVKMILLQLLDLIDSMHNQGVAMGDLQPANIMVTEDLTVRIIDFETAMPVNSDDRPAMLTTGFVSHEMKVSGARDWFGFKRLVRYLALPVLTSEDLEGYLQYNHLNWIKENYGYEFYSFIVDLQEKCDKRIKDYQTFIPKEINLNDQTSDFNLTSIINKLIIGVESSLTNDERFINGDIRQFEMNGGKFNFLTGGSGAAFTLTKNKSSIAEVDKWIQSVLLDNLPLIEEDGLFTGKTGILALLYDKGYKEVVLNELKILKDNINQTDISIRSGLSGIGLFVISLYLETENKEYLKLAKDLERMIKLNRAKDKQLKVKDWMAVDIGVIDGLSGVSLFYSALYSVTQNQKYLEEAEVLIKEDLESTKKDDVTGVLQTVDNKNRLLPYLSGGSIGVAISIWFLNHVSGQDLYREEMNSILKLSKTRCTISGGLFDGAGSFLLIPSMVKNDKNREVILNEVLNLLNIFLIEKNSYYVYPGQFSYRLADDVYTGSSGIILALMGVIKGNPLYWLPLVNSDEFLARTKVKDLSVTSGKI

来源 Source

来源生物 organism	Bacillus thuringiensis serovar andalousiensis
NCBI 分类编号 ncbi_taxonomy_id	257985
宿主生物 host_organism	Escherichia coli

Entity 2 non-polymer

描述 description	CALCIUM ION
分子量 formula_weight	40.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 3 non-polymer

描述 description	ADENOSINE-5'-TRIPHOSPHATE
分子量 formula_weight	507.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 4 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	405

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7. 引用文献 (1)

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晶胞边长 a length_a	54.025 Å
晶胞边长 b length_b	228.659 Å
晶胞边长 c length_c	84.595 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	100.50 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	4

空间群 space_group	P 1 21 1
空间群编号 int_tables_number	4
晶系 crystal_system	—

分辨率 resolution	2.150 Å
最低分辨率 resolution_low	49.005 Å
R 因子 r_factor	—
R_work r_work	0.2030
R_free r_free	0.2505

fit	/app/data/saxs_computation/sa/8sam/8sam.fit
pddf	/app/data/pr_computation/sa/8sam/8sam.pr.out
profile	/app/data/saxs_computation/sa/8sam/8sam.dat

Crystal structure of class III lanthipeptide synthetase LP-GS-ThurKC in complex with ATP

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