SAXSdb — 9bfd

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	9bfd
沉积日期 deposition_date	2024-04-17
结构标题 title	Tyrocidine synthetase modules 1 and 2 crosslinked in the condensation state, complex A
关键词 keywords	Complex, Crosslinked, NRPS, ISOMERASE; ISOMERASE
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	46.76 Å
回转半径 Rg (电子) rg_electron	46.88 Å
零角强度 I(0) i0	469868000.00
分子量 molecular_weight	181920.0 kDa
排除体积 excluded_volume	229220 Å³
包络体积 envelope_volume	311260 Å³
水化壳体积 shell_volume	59458 Å³
包络直径 envelope_diameter	170.8 Å
壳层 Rg shell_rg	46.48 Å
包络 Rg envelope_rg	46.03 Å
形状 Rg shape_rg	46.88 Å
总 Rg total_rg	46.84 Å
总原子数 total_atoms	12898
残基数 n_residues	1590
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	168.4 Å
Rg (实空间) rg_real	47.23 Å
Rg 误差 (实空间) rg_real_error	1.77 Å
I(0) (实空间) i0_real	4.6990e+08
I(0) 误差 (实空间) i0_real_error	9.1360e+06
Rg (倒空间) rg_reciprocal	46.77 Å
I(0) (倒空间) i0_reciprocal	469600000.0000
解质量估计 total_estimate	0.8305
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	39.6 Å
偏度 Skewness skewness	0.523
峰度 Kurtosis kurtosis	-0.317
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	78220000.0000
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: 0.708; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.865; Smooth: 0.803

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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	Tyrocidine synthase 1
分子量 formula_weight	124062.9 kDa
EC 编号 ec_number	5.1.1.11
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	12898

MVANQANLIDNKRELEQHALVPYAQGKSIHQLFEEQAEAFPDRVAIVFENRRLSYQELNRKANQLARALLEKGVQTDSIVGVMMEKSIENVIAILAVLKAGGAYVPIDIEYPRDRIQYILQDSQTKIVLTQKSVSQLVHDVGYSGEVVVLDEEQLDARETANLHQPSKPTDLAYVIYTSGTTGKPKGTMLEHKGIANLQSFFQNSFGVTEQDRIGLFASMSFDASVWEMFMALLSGASLYILSKQTIHDFAAFEHYLSENELTIITLPPTYLTHLTPERITSLRIMITAGSASSAPLVNKWKDKLRYINAYGPTETSICATIWEAPSNQLSVQSVPIGKPIQNTHIYIVNEDLQLLPTGSEGELCIGGVGLARGYWNRPDLTAEKFVDNPFVPGEKMYRTGDLAKWLTDGTIEFLGRIDHQVKIRGHRIELGEIESVLLAHEHITEAVVIAREDQHAGQYLCAYYISQQEATPAQLRDYAAQKLPAYMLPSYFVKLDKMPLTPNDKIDRKALPEPDLTANQSQAAYHPPRTETESILVSIWQNVLGIEKIGIRDNFYSLGGDSIQAIQVVARLHSYQLKLETKDLLNYPTIEQVALFVKSTTRKSDQGIIAGNVPLTPIQKWFFGKNFTNTGHWNQSSVLYRPEGFDPKVIQSVMDKIIEHHDALRMVYQHENGNVVQHNRGLGGQLYDFFSYNLTAQPDVQQAIEAETQRLHSSMNLQEGPLVKVALFQTLHGDHLFLAIHHLVVDGISWRILFEDLATGYAQALAGQAISLPEKTDSFQSWSQWLQEYANEADLLSEIPYWESLESQAKNVSLPKDYEVTDCKQKSVRNMRIRLHPEETEQLLKHANQAYQTEINDLLLAALGLAFAEWSKLAQIVIHLEGHGREDIIEQANVARTVGWFTSQYPVLLDLKQTAPLSDYIKLTKENMRKIPRKGIGYDILKHVTLPENRGSLSFRVQPEVTFNYLGQFDADMRTELFTRSPYSGGNTLGADGKNNLSPESEVYTALNITGLIEGGELVLTFSYSSEQYREESIQQLSQSYQKHLLAIIAHCTEKKEVERTPSDFSVKGLQMEEMDDIFELLANRLRGSRSHHHHHH

来源 Source

来源生物 organism	Brevibacillus parabrevis
NCBI 分类编号 ncbi_taxonomy_id	54914
宿主生物 host_organism	Escherichia coli

Entity 2 polymer

描述 description	Tyrocidine synthase 2
分子量 formula_weight	119776.0 kDa
EC 编号 ec_number	5.1.1.11
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	B

MGVFSKEQVQDMYALTPMQEGMLFHALLDQEHNSHLVQMSISLQGDLDVGLFTDSLHVLVERYDVFRTLFLYEKLKQPLQVVLKQRPIPIEFYDLSACDESEKQLRYTQYKRADQERTFHLAKDPLMRVALFQMSQHDYQVIWSFHHILMDGWCFSIIFDDLLAIYLSLQNKTALSLEPVQPYSRFINWLEKQNKQAALNYWSDYLEAYEQKTTLPKKEAAFAKAFQPTQYRFSLNRTLTKQLGTIASQNQVTLSTVIQTIWGVLLQKYNAAHDVLFGSVVSGRPTDIVGIDKMVGLFINTIPFRVQAKAGQTFSELLQAVHKRTLQSQPYEHVPLYDIQTQSVLKQELIDHLLVIENYPLVEALQKKALNQQIGFTITAVEMFEPTNYDLTVMVMPKEELAFRFDYNAALFDEQVVQKLAGHLQQIADCVANNSGVELCQIPLLTEAETSQLLAKRTETAADYPAATMHELFSRQAEKTPEQVAVVFADQHLTYRELDEKSNQLARFLRKKGIGTGSLVGTLLDRSLDMIVGILGVLKAGGAFVPIDPELPAERIAYMLTHSRVPLVVTQNHLRAKVTTPTETIDINTAVIGEESRAPIESLNQPHDLFYIIYTSGTTGQPKGVMLEHRNMANLMHFTFDQTNIAFHEKVLQYTTCSFDVCYQEIFSTLLSGGQLYLITNELRRHVEKLFAFIQEKQISILSLPVSFLKFIFNEQDYAQSFPRCVKHIITAGEQLVVTHELQKYLRQHRVFLHNHYGPSETHVVTTCTMDPGQAIPELPPIGKPISNTGIYILDEGLQLKPEGIVGELYISGANVGRGYLHQPELTAEKFLDNPYQPGERMYRTGDLARWLPDGQLEFLGRIDHQVKIRGHRIELGEIESRLLNHPAIKEAVVIDRADETGGKFLCAYVVLQKALSDEEMRAYLAQALPEYMIPSFFVTLERIPVTPNGKTDRRALPKPEGSAKTKADYVAPTTELEQKLVAIWEQILGVSPIGIQDHFFTLGGHSLKAIQLISRIQKECQADVPLRVLFEQPTIQALAAYVELEHHHHHH

来源 Source

来源生物 organism	Brevibacillus parabrevis
NCBI 分类编号 ncbi_taxonomy_id	54914
宿主生物 host_organism	Escherichia coli

Entity 3 non-polymer

描述 description	;(7S,10aR)-1-methyl-4-{4-[(5R)-1,1,5-trihydroxy-4,4-dimethyl-1,6,11-trioxo-2-oxa-7,10-diaza-1lambda~5~-phosphadodecan-12-yl]phenyl}-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl [2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]carbamate ;
分子量 formula_weight	947.9 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 4 non-polymer

描述 description	5'-O-[(R)-hydroxy{[(2S)-pyrrolidin-2-ylcarbonyl]oxy}phosphoryl]adenosine
分子量 formula_weight	444.3 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

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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	triclinic

分辨率 resolution	2.97 Å
分辨率测定方法 resolution_method	—
颗粒数 num_particles	329779

fit	/app/data/saxs_computation/bf/9bfd/9bfd.fit
pddf	/app/data/pr_computation/bf/9bfd/9bfd.pr.out
profile	/app/data/saxs_computation/bf/9bfd/9bfd.dat

Tyrocidine synthetase modules 1 and 2 crosslinked in the condensation state, complex A

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

来源 Source

Entity 2 polymer

聚合体 Polymer

来源 Source

Entity 3 non-polymer

Entity 4 non-polymer

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)