8qzl

;Single particle cryo-EM co-structure of Klebsiella pneumoniae AcrB with the BDM91288 efflux pump inhibitor at 3.42 Angstrom resolution ;

Method: ELECTRON MICROSCOPY D_max: 144.0 Å Quality: REASONABLE

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	8qzl
沉积日期 deposition_date	2023-10-27
最后修订 last_revision	2024-11-06
结构标题 title	;Single particle cryo-EM co-structure of Klebsiella pneumoniae AcrB with the BDM91288 efflux pump inhibitor at 3.42 Angstrom resolution ;
关键词 keywords	Efflux Pump Inhibitor, Transmembrane Binding, Antibiotic Resistance, TRANSPORT PROTEIN; TRANSPORT PROTEIN
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	45.72 Å
回转半径 Rg (电子) rg_electron	45.07 Å
零角强度 I(0) i0	1454110000.00
分子量 molecular_weight	332200.0 kDa
排除体积 excluded_volume	422110 Å³
包络体积 envelope_volume	563700 Å³
水化壳体积 shell_volume	98905 Å³
包络直径 envelope_diameter	144.3 Å
壳层 Rg shell_rg	53.90 Å
包络 Rg envelope_rg	44.23 Å
形状 Rg shape_rg	45.08 Å
总 Rg total_rg	45.38 Å
总原子数 total_atoms	47133
残基数 n_residues	3069
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	144.0 Å
Rg (实空间) rg_real	45.95 Å
Rg 误差 (实空间) rg_real_error	0.42 Å
I(0) (实空间) i0_real	1.4200e+09
I(0) 误差 (实空间) i0_real_error	2.1270e+07
Rg (倒空间) rg_reciprocal	45.71 Å
I(0) (倒空间) i0_reciprocal	1455000000.0000
解质量估计 total_estimate	0.7127
解质量评级 solution_quality	REASONABLE a REASONABLE solution
P(r) 峰数 n_peaks	1
主峰位置 r_peak_primary	59.3 Å
偏度 Skewness skewness	0.214
峰度 Kurtosis kurtosis	-0.302
角度范围 angular_range	— – 0.1700 Å⁻¹
当前正则化参数 α current_alpha	1.9010
最高正则化参数 α highest_alpha	279000000.0000
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: 0.899; Stabil: 0.927; Sysdev: 0.000; Positv: 1.000; Valcen: 0.962; Smooth: 0.832

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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	Efflux pump membrane transporter
分子量 formula_weight	114489.9 kDa
来源方法 src_method	man
拷贝数 entity_count	3

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B,C
原子数 atom_count	47133

MPNFFIDRPIFAWVIAIIIMLAGGLSILKLPVAQYPTIAPPAISITAMYPGADAETVQNTVTQVIEQNMNGIDHLMYMSSNGDSTGTATITLTFESGTDPDIAQVQVQNKLALATPLLPQEVQQQGISVEKASSSFLMVVGVINTNGTMNQDDISDYVAANMKDPISRTSGVGDVQLFGSQYAMRIWMDPNKLNNFQLTPVDVISALKAQNAQVAAGQLGGTPPVKGQQLNASIIAQTRLTNTEEFGNILLKVNQDGSQVRLRDVAKIELGGESYDVVAKFNGQPASGLGIKLATGANALDTANAIRAELAKMEPFFPSGMKIVYPYDTTPFVKISIHEVVKTLVEAIILVFLVMYLFLQNFRATLIPTIAVPVVLLGTFAVLAAFGFSINTLTMFGMVLAIGLLVDDAIVVVENVERVMAEEGLPPKEATRKSMGQIQGALVGIAMVLSAVFIPMAFFGGSTGAIYRQFSITIVSAMALSVLVALILTPALCATMLKPIQKGSHGATTGFFGWFNRMFDKSTHHYTDSVGNILRSTGRYLVLYLIIVVGMAWLFVRLPSSFLPDEDQGVFLSMAQLPAGATQERTQKVLDEMTNYYLTKEKDNVESVFAVNGFGFAGRGQNTGIAFVSLKDWSQRPGEENKVEAITARAMGYFSQIKDAMVFAFNLPAIVELGTATGFDFELIDQGGLGHEKLTQARNQLFGMVAQHPDVLTGVRPNGLEDTPQFKIDIDQEKAQALGVSISDINTTLGAAWGGSYVNDFIDRGRVKKVYIMSEAKYRMLPEDIGKWYVRGSDGQMVPFSAFSTSRWEYGSPRLERYNGLPSLEILGQAAPGKSTGEAMALMEELAGKLPSGIGYDWTGMSYQERLSGNQAPALYAISLIVVFLCLAALYESWSIPFSVMLVVPLGVVGALLAATFRGLTNDVYFQVGLLTTIGLSAKNAILIVEFAKDLMEKEGKGLIEATLEAVRMRLRPILMTSLAFILGVMPLVISSGAGSGAQNAVGTGVMGGMVTATILAIFFVPVFFVVVRRRFSKKTEDIEHSHQVEHHLEHHHHHH

来源 Source

来源生物 organism	Klebsiella pneumoniae subsp. pneumoniae DSM 30104 = JCM 1662 = NBRC 14940
NCBI 分类编号 ncbi_taxonomy_id	1162296
宿主生物 host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

描述 description	3-chloranyl-2,6-di(piperazin-4-ium-1-yl)quinoline
分子量 formula_weight	333.9 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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分辨率 resolution	3.42 Å
分辨率测定方法 resolution_method	—
颗粒数 num_particles	109174

fit	/app/data/saxs_computation/qz/8qzl/8qzl.fit
pddf	/app/data/pr_computation/qz/8qzl/8qzl.pr.out
profile	/app/data/saxs_computation/qz/8qzl/8qzl.dat