SAXSdb — 8k3p

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	8k3p
沉积日期 deposition_date	2023-07-16
结构标题 title	S. cerevisiae Chs1 in complex with polyoxin B
关键词 keywords	ANTIFUNGAL PROTEIN-INHIBITOR complex; ANTIFUNGAL PROTEIN/INHIBITOR
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	39.42 Å
回转半径 Rg (电子) rg_electron	38.53 Å
零角强度 I(0) i0	272403000.00
分子量 molecular_weight	140190.0 kDa
排除体积 excluded_volume	177560 Å³
包络体积 envelope_volume	244220 Å³
水化壳体积 shell_volume	52911 Å³
包络直径 envelope_diameter	125.3 Å
壳层 Rg shell_rg	44.58 Å
包络 Rg envelope_rg	37.84 Å
形状 Rg shape_rg	38.54 Å
总 Rg total_rg	38.89 Å
总原子数 total_atoms	9906
残基数 n_residues	1320
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	122.2 Å
Rg (实空间) rg_real	39.38 Å
Rg 误差 (实空间) rg_real_error	1.05 Å
I(0) (实空间) i0_real	2.7240e+08
I(0) 误差 (实空间) i0_real_error	4.4340e+06
Rg (倒空间) rg_reciprocal	39.41 Å
I(0) (倒空间) i0_reciprocal	272400000.0000
解质量估计 total_estimate	0.8954
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	39.7 Å
偏度 Skewness skewness	0.202
峰度 Kurtosis kurtosis	-0.756
角度范围 angular_range	— – 0.2000 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	66040000.0000
实空间数据点数 n_real_points	41
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.952; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.991; Smooth: 0.787

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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	Chitin synthase 1
分子量 formula_weight	133307.4 kDa
来源方法 src_method	man
拷贝数 entity_count	2

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B
原子数 atom_count	9906

MSDQNNRSRNEYHSNRKNEPSYELQNAHSGLFHSSNEELTNRNQRYTNQNASMGSFTPVQSLQFPEQSQQTNMLYNGDDGNNNTINDNERDIYGGFVNHHRQRPPPATAEYNDVFNTNSQQLPSEHQYNNVPSYPLPSINVIQTTPELIHNGSQTMATPIERPFFNENDYYYNNRNSRTSPSIASSSDGYADQEARPILEQPNNNMNSGNIPQYHDQPFGYNNGYHGLQAKDYYDDPEGGYIDQRGDDYQINSYLGRNGEMVDPYDYENSLRHMTPMERREYLHDDSRPVNDGKEELDSVKSGYSHRDLGEYDKDDFSRDDEYDDLNTIDKLQFQANGVPASSSVSSIGSKESDIIVSNDNLTANRALKRSGTEIRKFKLWNGNFVFDSPISKTLLDQYATTTENANTLPNEFKFMRYQAVTCEPNQLAEKNFTVRQLKYLTPRETELMLVVTMYNEDHILLGRTLKGIMDNVKYMVKKKNSSTWGPDAWKKIVVCIISDGRSKINERSLALLSSLGCYQDGFAKDEINEKKVAMHVYEHTTMINITNISESEVSLECNQGTVPIQLLFCLKEQNQKKINSHRWAFEGFAELLRPNIVTLLDAGTMPGKDSIYQLWREFRNPNVGGACGEIRTDLGKRFVKLLNPLVASQNFEYKMSNILDKTTESNFGFITVLPGAFSAYRFEAVRGQPLQKYFYGEIMENEGFHFFSSNMYLAEDRILCFEVVTKKNCNWILKYCRSSYASTDVPERVPEFILQRRRWLNGSFFASVYSFCHFYRVWSSGHNIGRKLLLTVEFFYLFFNTLISWFSLSSFFLVFRILTVSIALAYHSAFNVLSVIFLWLYGICTLSTFILSLGNKPKSTEKFYVLTCVIFAVMMIYMIFCSIFMSVKSFQNILKNDTISFEGLITTEAFRDIVISLGSTYCLYLISSIIYLQPWHMLTSFIQYILLSPSYINVLNIYAFCNVHDLSWGTKGAMANPLGKINTTEDGTFKMEVLVSSSEIQANYDKYLKVLNDFDPKSESRPTEPSYDEKKTGYYANVRSLVIIFWVITNFIIVAVVLETGGIADYIAMKSISTDDTLETAKKAEIPLMTSKASIYFNVILWLVALSALIRFIGCSIYMIVRFFKKVTFRGGSGGDYKDDDDKDYKDDDDKDYKDDDDK

来源 Source

来源生物 organism	Saccharomyces cerevisiae S288C
NCBI 分类编号 ncbi_taxonomy_id	559292
宿主生物 host_organism	Saccharomyces cerevisiae

Entity 2 non-polymer

描述 description	(2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate
分子量 formula_weight	760.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 3 non-polymer

描述 description	;(2S)-2-[[(2S,3S,4S)-5-aminocarbonyloxy-2-azanyl-3,4-bis(oxidanyl)pentanoyl]amino]-2-[(2R,3S,4R,5R)-5-[5-(hydroxymethyl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]ethanoic acid ;
分子量 formula_weight	507.4 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	3.64 Å
分辨率测定方法 resolution_method	—
颗粒数 num_particles	113713

fit	/app/data/saxs_computation/k3/8k3p/8k3p.fit
pddf	/app/data/pr_computation/k3/8k3p/8k3p.pr.out
profile	/app/data/saxs_computation/k3/8k3p/8k3p.dat

S. cerevisiae Chs1 in complex with polyoxin B

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