SAXSdb — 9pat

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	9pat
沉积日期 deposition_date	2025-06-25
结构标题 title	Antibody (1B2) Bound Rifamycin Synthetase Module 1 in the Transacylation Mode
关键词 keywords	Polyketide Synthase Module, Antibody (Fab), Transferase-Immune System complex; Transferase/Immune System
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	56.98 Å
回转半径 Rg (电子) rg_electron	56.92 Å
零角强度 I(0) i0	1958380000.00
分子量 molecular_weight	364140.0 kDa
排除体积 excluded_volume	453940 Å³
包络体积 envelope_volume	715050 Å³
水化壳体积 shell_volume	107660 Å³
包络直径 envelope_diameter	198.6 Å
壳层 Rg shell_rg	56.92 Å
包络 Rg envelope_rg	54.79 Å
形状 Rg shape_rg	56.91 Å
总 Rg total_rg	56.94 Å
总原子数 total_atoms	25653
残基数 n_residues	3464
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	188.6 Å
Rg (实空间) rg_real	56.88 Å
Rg 误差 (实空间) rg_real_error	1.62 Å
I(0) (实空间) i0_real	1.9580e+09
I(0) 误差 (实空间) i0_real_error	3.8040e+07
Rg (倒空间) rg_reciprocal	57.04 Å
I(0) (倒空间) i0_reciprocal	1959000000.0000
解质量估计 total_estimate	0.8764
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	67.3 Å
偏度 Skewness skewness	0.256
峰度 Kurtosis kurtosis	-0.398
角度范围 angular_range	— – 0.1400 Å⁻¹
当前正则化参数 α current_alpha	0.0001
最高正则化参数 α highest_alpha	87430000.0000
实空间数据点数 n_real_points	29
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.857; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.989; Smooth: 0.828

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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	6-deoxyerythronolide-B synthase
分子量 formula_weight	175359.8 kDa
EC 编号 ec_number	2.3.1.94
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	25653

MASTDSEKVAEYLRRATLDLRAARQRIRELEGEPIAIVGMACRLPGGVASPEDLWRLVAERVDAVSEFPGDRGWDLDSLIDPDRERAGTSYVGQGGFLHDAGEFDAGFFGISPREAVAMDPQQRLLLETSWEALENAGVDPIALKGTDTGVFSGLMGQGYGSGAVAPELEGFVTTGVASSVASGRVSYVLGLEGPAVTVDTACSSSLVAMHLAAQALRQGECSMALAGGVTVMATPGSFVEFSRQRALAPDGRCKAFAAAADGTGWSEGVGVVVLERLSVARERGHRILAVLRGSAVNQDGASNGLTAPNGLSQQRVIRRALAAAGLAPSDVDVVEAHGTGTTLGDPIEAQALLATYGQERKQPLWLGSLKSNIGHAQAAAGVAGVIKMVQALRHETLPPTLHVDKPTLEVDWSAGAIELLTEARAWPRNGRPRRAGVSSFGVSGTNAHLILEEAPAEEPVAAPELPVVPLVVSARSTESLSGQAERLASLLEGDVSLTEVAGALVSRRAVLDERAVVVAGSREEAVTGLRALNTAGSGTPGKVVWVFPGQGTQWAGMGRELLAESPVFAERIAECAAALAPWIDWSLVDVLRGEGDLGRVDVLQPACFAVMVGLAAVWESVGVRPDAVVGHSQGEIAAACVSGALSLEDAAKVVALRSQAIAAELSGRGGMASVALGEDDVVSRLVDGVEVAAVNGPSSVVIAGDAHALDATLEILSGEGIRVRRVAVDYASHTRHVEDIRDTLAETLAGISAQAPAVPFYSTVTSEWVRDAGVLDGGYWYRNLRNQVRFGAAATALLEQGHTVFVEVSAHPVTVQPLSELTGDAIGTLRREDGGLRRLLASMGELFVRGIDVDWTAMVPAAGWVDLPTYAFEHRHYWLEPAEPASAGDPLLGTVVSTPGSDRLTAVAQWSRRAQPWAVDGLVPNAALVEAAIRLGDLAGTPVVGELVVDAPVVLPRRGSREVQLIVGEPGEQRRRPIEVFSREADEPWTRHAHGTLAPAAAAVPEPAAAGDATDVTVAGLRDADRYGIHPALLDAAVRTVVGDDLLPSVWTGVSLLASGATAVTVTPTATGLRLTDPAGQPVLTVESVRGTPFVAEQGTTDALFRVDWPEIPLPTAETADFLPYEATSAEATLSALQAWLADPAETRLAVVTGDCTEPGAAAIWGLVRSAQSEHPGRIVLADLDDPAVLPAVVASGEPQVRVRNGVASVPRLTRVTPRQDARPLDPEGTVLITGGTGTLGALTARHLVTAHGVRHLVLVSRRGEAPELQEELTALGASVAIAACDVADRAQLEAVLRAIPAEHPLTAVIHTAGVLDDGVVTELTPDRLATVRRPKVDAARLLDELTREADLAAFVLFSSAAGVLGNPGQAGYAAANAELDALARQRNSLDLPAVSIAWGYWATVSGMTEHLGDADLRRNQRIGMSGLPADEGMALLDAAIATGGTLVAAKFDVAALRATAKAGGPVPPLLRGLAPLPRRAAAKTASLTERLAGLAETEQAAALLDLVRRHAAEVLGHSGAESVHSGRTFKDAGFDSLTAVELRNRLAAATGLTLSPAMIFDYPKPPALADHLRAKLFGTEVRGEAPSALAGLDALEAALPEVPATEREELVQRLERMLAALRPVAQAADASGTGANPSGDDLGEAGVDELLEALGRELDGDGNSSSVDKLAAALEHHHHHH

来源 Source

来源生物 organism	Amycolatopsis mediterranei
NCBI 分类编号 ncbi_taxonomy_id	33910
宿主生物 host_organism	Escherichia coli BL21(DE3)

Entity 2 polymer

描述 description	6-deoxyerythronolide-B synthase
分子量 formula_weight	175700.2 kDa
EC 编号 ec_number	2.3.1.94
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	C

MASTDSEKVAEYLRRATLDLRAARQRIRELEGEPIAIVGMACRLPGGVASPEDLWRLVAERVDAVSEFPGDRGWDLDSLIDPDRERAGTSYVGQGGFLHDAGEFDAGFFGISPREAVAMDPQQRLLLETSWEALENAGVDPIALKGTDTGVFSGLMGQGYGSGAVAPELEGFVTTGVASSVASGRVSYVLGLEGPAVTVDTACSSSLVAMHLAAQALRQGECSMALAGGVTVMATPGSFVEFSRQRALAPDGRCKAFAAAADGTGWSEGVGVVVLERLSVARERGHRILAVLRGSAVNQDGASNGLTAPNGLSQQRVIRRALAAAGLAPSDVDVVEAHGTGTTLGDPIEAQALLATYGQERKQPLWLGSLKSNIGHAQAAAGVAGVIKMVQALRHETLPPTLHVDKPTLEVDWSAGAIELLTEARAWPRNGRPRRAGVSSFGVSGTNAHLILEEAPAEEPVAAPELPVVPLVVSARSTESLSGQAERLASLLEGDVSLTEVAGALVSRRAVLDERAVVVAGSREEAVTGLRALNTAGSGTPGKVVWVFPGQGTQWAGMGRELLAESPVFAERIAECAAALAPWIDWSLVDVLRGEGDLGRVDVLQPACFAVMVGLAAVWESVGVRPDAVVGHSQGEIAAACVSGALSLEDAAKVVALRSQAIAAELSGRGGMASVALGEDDVVSRLVDGVEVAAVNGPSSVVIAGDAHALDATLEILSGEGIRVRRVAVDYASHTRHVEDIRDTLAETLAGISAQAPAVPFYSTVTSEWVRDAGVLDGGYWYRNLRNQVRFGAAATALLEQGHTVFVEVSAHPVTVQPLSELTGDAIGTLRREDGGLRRLLASMGELFVRGIDVDWTAMVPAAGWVDLPTYAFEHRHYWLEPAEPASAGDPLLGTVVSTPGSDRLTAVAQWSRRAQPWAVDGLVPNAALVEAAIRLGDLAGTPVVGELVVDAPVVLPRRGSREVQLIVGEPGEQRRRPIEVFSREADEPWTRHAHGTLAPAAAAVPEPAAAGDATDVTVAGLRDADRYGIHPALLDAAVRTVVGDDLLPSVWTGVSLLASGATAVTVTPTATGLRLTDPAGQPVLTVESVRGTPFVAEQGTTDALFRVDWPEIPLPTAETADFLPYEATSAEATLSALQAWLADPAETRLAVVTGDCTEPGAAAIWGLVRSAQSEHPGRIVLADLDDPAVLPAVVASGEPQVRVRNGVASVPRLTRVTPRQDARPLDPEGTVLITGGTGTLGALTARHLVTAHGVRHLVLVSRRGEAPELQEELTALGASVAIAACDVADRAQLEAVLRAIPAEHPLTAVIHTAGVLDDGVVTELTPDRLATVRRPKVDAARLLDELTREADLAAFVLFSSAAGVLGNPGQAGYAAANAELDALARQRNSLDLPAVSIAWGYWATVSGMTEHLGDADLRRNQRIGMSGLPADEGMALLDAAIATGGTLVAAKFDVAALRATAKAGGPVPPLLRGLAPLPRRAAAKTASLTERLAGLAETEQAAALLDLVRRHAAEVLGHSGAESVHSGRTFKDAGFDXLTAVELRNRLAAATGLTLSPAMIFDYPKPPALADHLRAKLFGTEVRGEAPSALAGLDALEAALPEVPATEREELVQRLERMLAALRPVAQAADASGTGANPSGDDLGEAGVDELLEALGRELDGDGNSSSVDKLAAALEHHHHHH

来源 Source

来源生物 organism	Amycolatopsis mediterranei
NCBI 分类编号 ncbi_taxonomy_id	33910
宿主生物 host_organism	Escherichia coli BL21(DE3)

Entity 3 polymer

描述 description	Antibody Fragment 1B2 Heavy Chain
分子量 formula_weight	26447.6 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	G,H

MAEVQLVQSGGGLVQPGRSLRLSCTASGFTFGDYAMSWVRQAPGKGLEWVGFIRSKAYGGTTEYAASVKGRFTISRDDSKSIAYLQMNSLKTEDTAVYYCTRGGTLFDYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCAALVPRGSAHHHHHHAADYKDDDDKA

来源 Source

来源生物 organism	Homo sapiens
NCBI 分类编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Escherichia coli BL21(DE3)

Entity 4 polymer

描述 description	Antibody Fragment 1B2 Light Chain
分子量 formula_weight	25715.8 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	I,L

LFAIPLVVPFYSHSALDVVMTQSPLSLPVTPGEPASISCRSSQSLLHSNGYNYLDWYLQKPGQSPQLLIYLGSNRASGVPDRFSGSGSGTDFTLKISRVEAEDVGVYYCMQSLQTPRLTFGPGTKVDIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPRGAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC

来源 Source

来源生物 organism	Homo sapiens
NCBI 分类编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Escherichia coli BL21(DE3)

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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	3.960 Å
最低分辨率 resolution_low	— Å
R 因子 r_factor	—
R_work r_work	—
R_free r_free	—

分辨率 resolution	3.96 Å
分辨率测定方法 resolution_method	—
颗粒数 num_particles	37950

fit	/app/data/saxs_computation/pa/9pat/9pat.fit
pddf	/app/data/pr_computation/pa/9pat/9pat.pr.out
profile	/app/data/saxs_computation/pa/9pat/9pat.dat

Antibody (1B2) Bound Rifamycin Synthetase Module 1 in the Transacylation Mode

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

精修参数 Refinement

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 polymer

聚合体 Polymer

来源 Source

Entity 4 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)