9nbl

Open conformation of ArsA from L. ferriphilum in complex with MgADP determined in the presence of arsenite

Method: ELECTRON MICROSCOPY D_max: 74.9 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	9nbl
沉积日期 deposition_date	2025-02-14
结构标题 title	Open conformation of ArsA from L. ferriphilum in complex with MgADP determined in the presence of arsenite
关键词 keywords	ATPase, open conformation, arsenite, arsenic, ADP, Intradimeric Walker A, HYDROLASE; HYDROLASE
实验方法 method	ELECTRON MICROSCOPY

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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	24.76 Å
回转半径 Rg (电子) rg_electron	23.69 Å
零角强度 I(0) i0	61631400.00
分子量 molecular_weight	60653.0 kDa
排除体积 excluded_volume	75877 Å³
包络体积 envelope_volume	91587 Å³
水化壳体积 shell_volume	31321 Å³
包络直径 envelope_diameter	77.5 Å
壳层 Rg shell_rg	31.65 Å
包络 Rg envelope_rg	23.60 Å
形状 Rg shape_rg	23.72 Å
总 Rg total_rg	24.48 Å
总原子数 total_atoms	4262
残基数 n_residues	558
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	74.9 Å
Rg (实空间) rg_real	24.58 Å
Rg 误差 (实空间) rg_real_error	0.31 Å
I(0) (实空间) i0_real	6.1630e+07
I(0) 误差 (实空间) i0_real_error	7.7650e+05
Rg (倒空间) rg_reciprocal	24.63 Å
I(0) (倒空间) i0_reciprocal	61630000.0000
解质量估计 total_estimate	0.9086
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	30.9 Å
偏度 Skewness skewness	0.140
峰度 Kurtosis kurtosis	-0.502
角度范围 angular_range	— – 0.3200 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	19510000.0000
实空间数据点数 n_real_points	64
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.942; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.989; Smooth: 0.992

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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	Arsenite transporter ATPase-like protein,arsA
分子量 formula_weight	63972.0 kDa
来源方法 src_method	man
拷贝数 entity_count	1

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A
原子数 atom_count	4262

MGMKFLQLPPRFMFFTGKGGVGKTSIACATSIQLANAGKRVLLVSTDPASNVGQVFGVDIGNRVTPIPAVPHLSALEIDPEAAASAYRERLVGPVRGVLPDDVVKGIEESLSGACTTEIAAFDEFTALLTNAVLTADYQHIIFDTAPTGHTIRLLQLPGAWSGFLEAGKGDASCLGPLAGLEKQRTQYKAAVEALADPLQTRLVLVARAQQATLREVARTHEELATIGIKQQHLVINGILPSAEAANDPLAAAIHEREQTALKNIPATLTSLPRDLVQLKPFNLVGLDALRQLLTDLPLQAHVAADAPIELDEPGMGDLVDGIEADGHGLVMLMGKGGVGKTTLAAAIAVELAHRGLPVHLTTSDPAAHLTDTLEASLDNLTVSRIDPHAETERYRQHVLETKGAQLDAEGRALLEEDLHSPCTEEIAVFQAFSRIIREAGKKFVVMDTAPTGHTLLLLDATGAYHREVRRQMGNKGTHFTTPMMQLRDPNQTKVLVVTLAETTPVLEAAKLQADLRRAGIEPWAWIINTSVAAASAKSPLLRQRAANELREINAVANHHADRYAVVPLLKEEPIGAERLRALIHPQTHHHHHH

来源 Source

来源生物 organism	Leptospirillum ferriphilum
NCBI 分类编号 ncbi_taxonomy_id	1048260
宿主生物 host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

描述 description	ADENOSINE-5'-DIPHOSPHATE
分子量 formula_weight	427.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 3 non-polymer

描述 description	MAGNESIUM ION
分子量 formula_weight	24.3 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

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7. 引用文献 (1)

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晶胞边长 a length_a	1.000 Å
晶胞边长 b length_b	1.000 Å
晶胞边长 c length_c	1.000 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	—

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

分辨率 resolution	3.40 Å
分辨率测定方法 resolution_method	—
颗粒数 num_particles	103258

fit	/app/data/saxs_computation/nb/9nbl/9nbl.fit
pddf	/app/data/pr_computation/nb/9nbl/9nbl.pr.out
profile	/app/data/saxs_computation/nb/9nbl/9nbl.dat