SAXSdb — 9d48

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	9d48
沉积日期 deposition_date	2024-08-12
结构标题 title	;Atomic model of Ketoacyl Reductase domain and 4 helical bundle of Candida albicans Fatty Acid Synthase (FAS) in complex with Palmitoyl-CoA (in vivo binding) ;
关键词 keywords	Palmitoyl-CoA, FAS, allosteric inhibition, BIOSYNTHETIC PROTEIN; BIOSYNTHETIC 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	— Å
回转半径 Rg (电子) rg_electron	101.60 Å
零角强度 I(0) i0	67815800000.00
分子量 molecular_weight	2286500.0 kDa
排除体积 excluded_volume	2883200 Å³
包络体积 envelope_volume	5682000 Å³
水化壳体积 shell_volume	451050 Å³
包络直径 envelope_diameter	287.6 Å
壳层 Rg shell_rg	112.90 Å
包络 Rg envelope_rg	92.35 Å
形状 Rg shape_rg	101.70 Å
总 Rg total_rg	101.70 Å
总原子数 total_atoms	161286
残基数 n_residues	20712
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	241.8 Å
Rg (实空间) rg_real	100.40 Å
Rg 误差 (实空间) rg_real_error	0.22 Å
I(0) (实空间) i0_real	6.5300e+10
I(0) 误差 (实空间) i0_real_error	1.0840e+09
Rg (倒空间) rg_reciprocal	107.80 Å
I(0) (倒空间) i0_reciprocal	69080000000.0000
解质量估计 total_estimate	0.9108
解质量评级 solution_quality	EXCELLENT a EXCELLENT solution
P(r) 峰数 n_peaks	1
主峰位置 r_peak_primary	145.1 Å
偏度 Skewness skewness	-0.179
峰度 Kurtosis kurtosis	-0.574
角度范围 angular_range	— – 0.0750 Å⁻¹
当前正则化参数 α current_alpha	0.8983
最高正则化参数 α highest_alpha	14090000000.0000
实空间数据点数 n_real_points	16
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.999; Stabil: 0.949; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.000

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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	Fatty acid synthase subunit beta
分子量 formula_weight	228177.6 kDa
EC 编号 ec_number	2.3.1.86,4.2.1.59,1.3.1.9,2.3.1.38,2.3.1.39,3.1.2.14
来源方法 src_method	nat
拷贝数 entity_count	6

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,E,I,M,Q,W
原子数 atom_count	163304

MSTHRPFQLTHGSIEHTLLVPNDLFFNYSQLKDEFIKTLPEPTEGFAGDDEPSSPAELYGKFIGFISNAQFPQIVELSLKDFESRFLDNNNDNIHSFAVKLLDDETYPTTIAKVKENIVKNYYKAVKSINKVESNLLYHCKHDAKLVAIFGGQGNTDDYFEELRELYTLYQGLIEDLLVSIAEKLNQLHPSFDKIYTQGLNILSWLKHPETTPDQDYLLSVPVSCPVICVIQLCHYTITCKVLGLTPGEFRNSLKWSTGHSQGLVTAVTIAASDSWDSFLKNSLTAVSLLLFIGSRCLSTYPRTSLPPTMLQDSLDNGEGRPSPMLSVRDLSIKQVEKFIEQTNSHLPREKHIAISLINGARNLVLSGPPESLYGFNLNLRNQKAPMGLDQSRVPFSERKLKCSNRFLPIFAPFHSHLLADATELILDDVKEHGLSFEGLKIPVYDTFDGSDFQALKEPIIDRVVKLITELPVHWEEATNHKATHILDFGPGGVSGLGVLTHRNKEGTGARIILAGTLDSNPIDDEYGFKHEIFQTSADKAIKWAPDWLKELRPTLVKNSEGKIYVKTKFSQLLGRAPLMVAGMTPTTVNTDIVSASLNAGYHIELAGGGYFSPVMMTRAIDDIVSRIKPGYGLGINLIYVNPFMLQWGIPLIKDLREKGYPIQSLTIGAGVPSIEVATEYIEDLGLTHLGLKPGSVDAISQVIAIAKAHPTFPIVLQWTGGRGGGHHSFEDFHQPIIQMYSKIRRCSNIVLVAGSGFGSDEDTYPYLSGYWSEKFNYPPMPFDGVLFGSRVMTSKESHTSLAAKKLIVECKGVPDQQWEQTYKKPTGGIITVRSEMGEPIHKIATRGVMFWKELDDTIFNLPKNKLLDALNKKRDHIIKKLNNDFQKPWFGKNANGVCDLQEMTYKEVANRLVELMYVKKSHRWIDVSLRNMYGDFLRRVEERFTSSAGTVSLLQNFNQLNEPEQFTADFFEKFPQAGKQLISEEDCDYFLMLAARPGQKPVPFVPVLDERFEFFFKKDSLWQSEDLESVVDEDVQRTCILHGPVASQYTSKVDEPIGDILNSIHEGHIARLIKEEYAGDESKIPVVEYFGGKKPASVSATSVNIIDGNQVVYEIDSELPNKQEWLDLLAGTELNWLQAFISTDRIVQGSKHVSNPLHDILTPAKHSKVTIDKKTKKLTAFENIKGDLLPVVEIELVKPNTIQLSLIEHRTADTNPVALPFLYKYNPADGFAPILEIMEDRNERIKEFYWKLWFGSSVPYSNDINVEKAILGDEITISSQTISEFTHAIGNKCDAFVDRPGKATLAPMDFAIVIGWKAIIKAIFPKSVDGDLLKLVHLSNGYKMITGAAPLKKGDVVSTKAEIKAVLNQPSGKLVEVVGTIYREGKPVMEVTSQFLYRGEYNDYCNTFQKVTETPVQVAFKSAKDLAVLRSKEWFHLEKDVQFDVLTFRCESTYKFKSANVYSSIKTTGQVLLELPTKEVIQVGSVDYEAGTSYGNPVTDYLSRNGKTIEESVIFENAIPLSSGEELTSKAPGTNEPYAIVSGDYNPIHVSRVFAAYAKLPGTITHGMYSSASIRALVEEWAANNVAARVRAFKCDFVGMVLPNDTLQTTMEHVGMINGRKIIKVETRNVETELPVLIGEAEIEQPTTTYVFTGQGSQEQGMGMELYNSSEVAREVWDKADRHFVNNYGFSILDIVQNNPNELTIHFGGAKGRAIRDNYIGMMFETIGEDGALKSEKIFKDIDETTTSYTFVSPTGLLSATQFTQPALTLMEKAAYEDIKSKGLIPSDIMFAGHSLGEYSALSSLANVMPIESLVDVVFYRGMTMQVAVPRDELGRSNYGMVAVNPSRVSATFDDSALRFVVDEVANKTKWLLEIVNYNVENQQYVAAGDLRALDTLTNVLNVLKINKIDIVKLQEQMSIEKVKEHLYEIVDEVAAKSLAKPQPIDLERGFAVIPLKGISVPFHSSYLMSGVKPFQRFLCKKIPKSSVKPQDLIGKYIPNLTAKPFELTKEYFQSVYDLTKSEKIKSILDNWEQYE

Entity 2 polymer

描述 description	Fatty acid synthase subunit alpha
分子量 formula_weight	207825.7 kDa
EC 编号 ec_number	2.3.1.86,1.1.1.100,2.3.1.41
来源方法 src_method	nat
拷贝数 entity_count	6

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	B,F,G,N,R,X

MKPEIEQELSHTLLTELLAYQFASPVRWIETQDVFLKQHNTERIIEIGPSPTLAGMANRTIKAKYESYDAALSLQRQVLCYSKDAKEIYYKPDPADLAPKETPKQEESTPSAPAAATPTPAAAAAPTPAPAPASAGPVESIPDEPVKANLLIHVLVAQKLKKPLDAVPMTKAIKDLVNGKSTVQNEILGDLGKEFGSTPEKPEDTPLEELAEQFQDSFSGQLGKTSTSLIGRLMSSKMPGGFSITTARKYLESRFGLGAGRQDSVLLMALTNEPANRLGSEADAKTFFDGIAQKYASSAGISLSSGAGSGAGAANSGGAVVDSAALDALTAENKKLAKQQLEVLARYLQSRLKQGSLKSFIKEKEASAVLQKELDLWEAEHGEFYAKGIQPTFSALKSRTYDSYWNWARQDVLSMYFDIIFGKLTSVDRETINQCIQIMNRANPTLIKFMQYHIDHCPEYKGETYKLAKRLGQQLIDNCKQVLTEDPVYKDVSRITGPKTKVSAKGNIEYEETQKDSVRKFEQYVYEMAQGGAMTKVSQPTIQEDLARVYKAISKQASKDSKLELQRVYEDLLKVVESSKEIETEQLTKDILQAATVPTTPTEEVDDPCTPSSDDEIASLPDKTSIIQPVSSTIPSQTIPFLHIQKKTKDGWEYNKKLSSLYLDGLESAAINGLTFKDKYVLVTGAGAGSIGAEILQGLISGGAKVIVTTSRFSKKVTEYYQNMYARYGAAGSTLIVVPFNQGSKQDVDALVQYIYDEPKKGGLGWDLDAIIPFAAIPENGNGLDNIDSKSEFAHRIMLTNLLRLLGAVKSKKPTDTRPAQCILPLSPNHGTFGFDGLYSESKISLETLFNRWYSEDWGSKLTVCGAVIGWTRGTGLMSANNIIAEGIEKLGVRTFSQKEMAFNILGLLTPEIVQLCQEEPVMADLNGGLQFIDNLKDFTSKLRTDLLETADIRRAVSIESAIEQKVVNGDNVDANYSKVMVEPRANMKFDFPTLKSYDEIKQIAPELEGMLDLENVVVVTGFAEVGPWGNSRTRWEMEAYGEFSLEGAIEMAWIMGFIKYHNGNLQGKPYSGWVDAKTQTPIDEKDIKSKYEEEILEHSGIRLIEPELFNGYDPKKKQMIQEIVVQHDLEPFECSKETAEQYKHEHGEKCEIFEIEESGEYTVRILKGATLYVPKALRFDRLVAGQIPTGWDARTYGIPEDTISQVDPITLYVLVATVEALLSAGITDPYEFYKYVHVSEVGNCSGSGMGGVSALRGMFKDRYADKPVQNDILQESFINTMSAWVNMLLLSSSGPIKTPVGACATAVESVDIGIETILSGKAKVVLVGGYDDFQEEGSYEFANMNATSNSIEEFKHGRTPKEMSRPTTTTRNGFMEAQGSGIQVIMTADLALKMGVPIHAVLAMTATATDKIGRSVPAPGKGILTTAREHHGNLKYPSPLLNIKYRKRQLNKRLEQIKSWEETELSYLQEEAELAKEEFGDEFSMHEFLKERTEEVYRESKRQVSDAKKQWGNSFYKSDPRIAPLRGALAAFNLTIDDIGVASFHGTSTVANDKNESATINNMMKHLGRSEGNPVFGVFQKYLTGHPKGAAGAWMLNGAIQILESGLVPGNRNADNVDKLLEQYEYVLYPSRSIQTDGIKAVSVTSFGFGQKGAQAVVVHPDYLFAVLDRSTYEEYATKVSARNKKTYRYMHNAITRNTMFVAKDKAPYSDELEQPVYLDPLARVEENKKKLVFSDKTIQSNQSYVGEVAQKTAKALSTLNKSSKGVGVDVELLSAINIDNETFIERNFTGNEVEYCLNTAHPQASFTGTWSAKEAVFKALGVESKGAGASLIDIEITRDVNGAPKVILHGEAKKAAAKAGVKNVNISISHDDFQATAVALSEF

Entity 3 non-polymer

描述 description	FLAVIN MONONUCLEOTIDE
分子量 formula_weight	456.3 kDa
来源方法 src_method	syn
拷贝数 entity_count	6

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	2018

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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	2.66 Å
分辨率测定方法 resolution_method	—
颗粒数 num_particles	252339

fit	/app/data/saxs_computation/d4/9d48/9d48.fit
pddf	/app/data/pr_computation/d4/9d48/9d48.pr.out
profile	/app/data/saxs_computation/d4/9d48/9d48.dat

;Atomic model of Ketoacyl Reductase domain and 4 helical bundle of Candida albicans Fatty Acid Synthase (FAS) in complex with Palmitoyl-CoA (in vivo binding) ;

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

冷冻电镜 EM 3D

5. 实体与聚合体信息 (4)

Entity 1 polymer

聚合体 Polymer

Entity 2 polymer

聚合体 Polymer

Entity 3 non-polymer

Entity 4 water

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)