SAXSdb — 9mlg

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	9mlg
沉积日期 deposition_date	2024-12-19
结构标题 title	Xenorhabdus nematophilus XptA2 State 2, 1181insYWK1183, D1182T mutant
关键词 keywords	TcA, Pore Forming Toxin, TOXIN; TOXIN
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	78.03 Å
回转半径 Rg (电子) rg_electron	77.94 Å
零角强度 I(0) i0	28108100000.00
分子量 molecular_weight	1421600.0 kDa
排除体积 excluded_volume	1774700 Å³
包络体积 envelope_volume	2759600 Å³
水化壳体积 shell_volume	284230 Å³
包络直径 envelope_diameter	259.4 Å
壳层 Rg shell_rg	87.85 Å
包络 Rg envelope_rg	75.18 Å
形状 Rg shape_rg	77.94 Å
总 Rg total_rg	78.01 Å
总原子数 total_atoms	100205
残基数 n_residues	12700
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	214.5 Å
Rg (实空间) rg_real	75.52 Å
Rg 误差 (实空间) rg_real_error	0.43 Å
I(0) (实空间) i0_real	2.6950e+10
I(0) 误差 (实空间) i0_real_error	4.3410e+08
Rg (倒空间) rg_reciprocal	78.46 Å
I(0) (倒空间) i0_reciprocal	28140000000.0000
解质量估计 total_estimate	0.9099
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	96.5 Å
偏度 Skewness skewness	0.239
峰度 Kurtosis kurtosis	-0.330
角度范围 angular_range	— – 0.1000 Å⁻¹
当前正则化参数 α current_alpha	0.7715
最高正则化参数 α highest_alpha	10710000000.0000
实空间数据点数 n_real_points	21
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.967; Stabil: 0.975; Sysdev: 1.000; Positv: 1.000; Valcen: 0.941; Smooth: 0.065

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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 (1)

Entity 1 polymer

描述 description	XptA2 protein
分子量 formula_weight	284769.7 kDa
突变 mutation	1181insYWK1183, D1182T
来源方法 src_method	man
拷贝数 entity_count	5

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B,C,D,E
原子数 atom_count	100205

MYSTAVLLNKISPTRDGQTMTLADLQYLSFSELRKIFDDQLSWGEARHLYHETIEQKKNNRLLEARIFTRANPQLSGAIRLGIERDSVSRSYDEMFGARSSSFVKPGSVASMFSPAGYLTELYREAKDLHFSSSAYHLDNRRPDLADLTLSQSNMDTEISTLTLSNELLLEHITRKTGGDSDALMESLSTYRQAIDTPYHQPYETIRQVIMTHDSTLSALSRNPEVMGQAEGASLLAILANISPELYNILTEEITEKNADALFAQNFSENITPENFASQSWIAKYYGLELSEVQKYLGMLQNGYSDSTSAYVDNISTGLVVNNESKLEAYKITRVKTDDYDKNINYFDLMYEGNNQFFIRANFKVSREFGATLRKNAGPSGIVGSLSGPLIANTNFKSNYLSNISDSEYKNGVKIYAYRYTSSTSATNQGGGIFTFESYPLTIFALKLNKAIRLCLTSGLSPNELQTIVRSDNAQGIINDSVLTKVFYTLFYSHRYALSFDDAQVLNGSVINQYADDDSVSHFNRLFNTPPLKGKIFEADGNTVSIDPDEEQSTFARSALMRGLGVNSGELYQLGKLAGVLDAQNTITLSVFVISSLYRLTLLARVHQLTVNELCMLYGLSPFNGKTTASLSSGELPRLVIWLYQVTQWLTEAEITTEAIWLLCTPEFSGNISPEISNLLNNLRPSISEDMAQSHNRELQAEILAPFIAATLHLASPDMARYILLWTDNLRPGGLDIAGFMTLVLKESLNANETTQLVQFCHVMAQLSLSVQTLRLSEAELSVLVISGFAVLGAKNQPAGQHNIDTLFSLYRFHQWINGLGNPGSDTLDMLRQQTLTADRLASVMGLDISMVTQAMVSAGVNQLQCWQDINTVLQWIDVASALHTMPSVIRTLVNIRYVTALNKAESNLPSWDEWQTLAENMEAGLSTQQAQTLADYTAERLSSVLCNWFLANIQPEGVSLHSRDDLYSYFLIDNQVSSAIKTTRLAEAIAGIQLYINRALNRIEPNARADVSTRQFFTDWTVNNRYSTWGGVSRLVYYPENYIDPTQRIGQTRMMDELLENISQSKLSRDTVEDAFKTYLTRFETVADLKVVSAYHDNVNSNTGLTWFVGQTRENLPEYYWRNVDISRMQAGELAANAWKEWTKIDTAVNPYKDAIRPVIFRERLHLIWVEKEEVAKNGTYWKTPVETYDRFTLKLAFLRHDGSWSAPWSYDITTQVEAVTDKKPDTERLALAASGFQGEDTLLVFVYKTGKSYSDFGGSNKNVAGMTIYGDGSFKKMENTALSRYSQLKNTFDIIHTQGNDLVRKASYRFAQDFEVPASLNMGSAIGDDSLTVMENGNIPQITSKYSSDNLAITLHNAAFTVRYDGSGNVIRNKQISAMKLTGVDGKSQYGNAFIIANTVKHYGGYSDLGGPITVYNKTKNYIASVQGHLMNADYTRRLILTPVENNYYARLFEFPFSPNTILNTVFTVGSNKTSDFKKCSYAVDGNNSQGFQIFSSYQSSGWLDIDTGINNTDIKITVMAGSKTHTFTASDHIASLPANSFDAMPYTFKPLEIDASSLAFTNNIAPLDIVFETKAKDGRVLGKIKQTLSVKRVNYNPEDILFLRETHSGAQYMQLGVYRIRLNTLLASQLVSRANTGIDTILTMETQRLPEPPLGEGFFANFVLPKYDPAEHGDERWFKIHIGNVGGNTGRQPYYSGMLSDTSETSMTLFVPYAEGYYMHEGVRLGVGYQKITYDNTWESAFFYFDETKQQFVLINDADHDSGMTQQGIVKNIKKYKGFLNVSIATGYSAPMDFNSASALYYWELFYYTPMMCFQRLLQEKQFDEATQWINYVYNPAGYIVNGEIAPWIWNCRPLEETTSWNANPLDAIDPDAVAQNDPMHYKIATFMRLLDQLILRGDMAYRELTRDALNEAKMWYVRTLELLGDEPEDYGSQQWAAPSLSGAASQTVQAAYQQDLTMLGRGGVSKNLRTANSLVGLFLPEYNPALTDYWQTLRLRLFNLRHNLSIDGQPLSLAIYAEPTDPKALLTSMVQASQGGSAVLPGTLSLYRFPVMLERTRNLVAQLTQFGTSLLSMAEHDDADELTTLLLQQGMELATQSIRIQQRTVDEVDADIAVLAESRRSAQNRLEKYQQLYDEDINHGEQRAMSLLDAAAGQSLAGQVLSIAEGVADLVPNVFGLACGGSRWGAALRASASVMSLSATASQYSADKISRSEAYRRRRQEWEIQRDNADGEVKQMDAQLESLKIRREAAQMQVEYQETQQAHTQAQLELLQRKFTNKALYSWMRGKLSAIYYQFFDLTQSFCLMAQEALRRELTDNGVTFIRGGAWNGTTAGLMAGETLLLNLAEMEKVWLERDERALEVTRTVSLAQFYQALSSDNFNLTEKLTQFLREGKGNVGASGNELKLSNRQIEASVRLSDLKIFSDYPESLGNTRQLKQVSVTLPALVGPYEDIRAVLNYGGSIVMPRGCSAIALSHGVNDSGQFMLDFNDSRYLPFEGISVNDSGSLTLSFPDATDRQKALLESLSDIILHIRYTIR

来源 Source

来源生物 organism	Xenorhabdus nematophila
NCBI 分类编号 ncbi_taxonomy_id	628
宿主生物 host_organism	Escherichia coli

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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	4.30 Å
分辨率测定方法 resolution_method	—
颗粒数 num_particles	62247

fit	/app/data/saxs_computation/ml/9mlg/9mlg.fit
pddf	/app/data/pr_computation/ml/9mlg/9mlg.pr.out
profile	/app/data/saxs_computation/ml/9mlg/9mlg.dat

Xenorhabdus nematophilus XptA2 State 2, 1181insYWK1183, D1182T mutant

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 (1)

Entity 1 polymer

聚合体 Polymer

来源 Source

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)