1i6v

THERMUS AQUATICUS CORE RNA POLYMERASE-RIFAMPICIN COMPLEX

Method: X-RAY DIFFRACTION D_max: 140.0 Å Quality: REASONABLE

SAXS 散射曲线 SAXS Profile

P(r) 距离分布 P(r) Distribution

下载 Download SAXS (.dat) P(r) (.pr.out) CIF

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1i6v
沉积日期 deposition_date	2001-03-05
结构标题 title	THERMUS AQUATICUS CORE RNA POLYMERASE-RIFAMPICIN COMPLEX
关键词 keywords	TRANSFERASE, TRANSCRIPTION, DNA-DIRECTED RNA POLYMERASE, 3D- STRUCTURE; TRANSCRIPTION
实验方法 method	X-RAY DIFFRACTION

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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	46.30 Å
回转半径 Rg (电子) rg_electron	45.83 Å
零角强度 I(0) i0	1335720000.00
分子量 molecular_weight	301940.0 kDa
排除体积 excluded_volume	377920 Å³
包络体积 envelope_volume	547610 Å³
水化壳体积 shell_volume	95483 Å³
包络直径 envelope_diameter	233.2 Å
壳层 Rg shell_rg	52.90 Å
包络 Rg envelope_rg	47.90 Å
形状 Rg shape_rg	45.88 Å
总 Rg total_rg	45.94 Å
总原子数 total_atoms	21292
残基数 n_residues	2839
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	140.0 Å
Rg (实空间) rg_real	45.21 Å
Rg 误差 (实空间) rg_real_error	0.36 Å
I(0) (实空间) i0_real	1.2860e+09
I(0) 误差 (实空间) i0_real_error	1.9580e+07
Rg (倒空间) rg_reciprocal	46.30 Å
I(0) (倒空间) i0_reciprocal	1335000000.0000
解质量估计 total_estimate	0.7142
解质量评级 solution_quality	REASONABLE a REASONABLE solution
P(r) 峰数 n_peaks	1
主峰位置 r_peak_primary	57.6 Å
偏度 Skewness skewness	0.270
峰度 Kurtosis kurtosis	-0.172
角度范围 angular_range	— – 0.1700 Å⁻¹
当前正则化参数 α current_alpha	1.9580
最高正则化参数 α highest_alpha	211800000.0000
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: 0.003; Oscil: 0.898; Stabil: 0.933; Sysdev: 0.000; Positv: 1.000; Valcen: 0.960; Smooth: 0.846

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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 (7)

Entity 1 polymer

描述 description	DNA-DIRECTED RNA POLYMERASE
分子量 formula_weight	34846.9 kDa
EC 编号 ec_number	2.7.7.6
来源方法 src_method	nat
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	21292

MLESKLKAPVFTATTQGDHYGEFVLEPLERGFGVTLGNPLRRILLSSIPGTAVTSVYIEDVLHEFSTIPGVKEDVVEIILNLKELVVRFLDPKMASTTLILRAEGPKEVRAVDFTPSADVEIMNPDLHIATLEEGGKLYMEVRVDRGVGYVPAERHGIKDRINAIPVDAIFSPVRRVAFQVEDTRLGQRTDLDKLTLRIWTDGSVTPLEALNQAVAILKEHLNYFANPEASSLPTPEVSKGEKRESAEEDLDLPLEELGLSTRVLHSLKEEGIESVRALLALNLKDLRNIPGIGERSLEEIRQALAKKGFTLKE

Entity 2 polymer

描述 description	DNA-DIRECTED RNA POLYMERASE
分子量 formula_weight	124786.9 kDa
EC 编号 ec_number	2.7.7.6
来源方法 src_method	nat
拷贝数 entity_count	1

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	C

MKIKRFGRIREVIPLPPLTEIQVESYKKALQADVPPEKRENVGIQAAFKETFPIEEGDKGKGGLVLDFLEYRIGDPPFSQDECREKDLTYQAPLYARLQLIHKDTGLIKEDEVFLGHLPLMTEDGSFIINGADRVIVSQIHRSPGVYFTPDPARPGRYIASIIPLPKRGPWIDLEVEASGVVTMKVNKRKFPLVLLLRVLGYDQETLVRELSAYGDLVQGLLDEAVLAMRPEEAMVRLFTLLRPGDPPKKDKALAYLFGLLADPKRYDLGEAGRYKAEEKLGVGLSGRTLVRFEDGEFKDEVFLPTLRYLFALTAGVPGHEVDDIDHLGNRRIRTVGELMADQFRVGLARLARGVRERMVMGSPDTLTPAKLVNSRPLEAALREFFSRSQLSQFKDETNPLSSLRHKRRISALGPGGLTRERAGFDVRDVHRTHYGRICPVETPEGANIGLITSLAAYARVDALGFIRTPYRRVKNGVVTEEVVYMTASEEDRYTIAQANTPLEGDRIATDRVVARRRGEPVIVAPEEVEFMDVSPKQVFSLNTNLIPFLEHDDANRALMGSNMQTQAVPLIRAQAPVVMTGLEERVVRDSLAALYAEEDGEVVKVDGTRIAVRYEDGRLVHPLRRYARSNQGTAFDQRPRVRVGQRVKKGDLLADGPASEEGFLALGQNVLVAIMPFDGYNFEDAIVISEELLKRDFYTSIHIERYEIEARDTKLGPERITRDIPHLSEAALRDLDEEGIVRIGAEVKPGDILVGRTSFKGEQEPSPEERLLRSIFGEKARDVKDTSLRVPPGEGGIVVGRLRLRRGDPGVELKPGVREVVRVFVAQKRKLQVGDKLANRHGNKGVVAKILPVEDMPHLPDGTPVDVILNPLGVPSRMNLGQILETHLGLAGYFLGQRYISPVFDGATEPEIKELLAEAFNLYFGKRQGEGFGVDKREKEVLARAEKLGLVSPGKSPEEQLKELFDLGKVVLYDGRTGEPFEGPIVVGQMFIMKLYHMVEDKMHARSTGPYSLITQQPLGGKAQFGGQRFGEMEVWALEAYGAAHTLQEMLTIKSDDIEGRNAAYQAIIKGEDVPEPSVPESFRVLVKELQALALDVQTLDEKDNPVDVFEGLASKR

Entity 3 polymer

描述 description	DNA-DIRECTED RNA POLYMERASE
分子量 formula_weight	141294.4 kDa
EC 编号 ec_number	2.7.7.6
来源方法 src_method	nat
拷贝数 entity_count	1

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	D

MKKEVRKVRIALASPEKIRSWSYGEVEKPETINYRTLKPERDGLFDERIFGPIKDYECACGKYKRQRFEAKVCERCAVEVTRSIVRRYRMAHIELATPAAHIWFVKDVPSKIATLLDLSATELEQVLYFNKYIVLDPKAAVLDAVPVEKRQLLTDXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXIDARMGAEAIQELLKELDLEKLERELLEEMKHPSRARRAKARKRLEVVRAFLDSGNRPEWMILEAVPVLPPDLRPMVQVDGGRFATSDLNDLYRRLINRNNRLKKLLAQGAPEIIIRNEKRMLQEAVDAVIDNGRRGSPVTNPGSERPLRSLTDILSGKQGRFRQNLLGKRVDYSGRSVIVVGPQLKLHQCGLPKRMALELFKPFLLKKMEEKAFAPNVKAARRMLERQRDIKDEVWDALEEVIHGKVVLLNRAPTLHRLGIQAFQPVLVEGQSIQLHPLVCEAFNADFDGDQMAVHVPLSSFAQAEARIQMLSAHNLLSPASGEPLAKPSRDIILGLYYITQVRKEKKGAGMAFATPEEALAAYERGEVALNAPIVVAGRETSVGRLKFVFANPDEALLAVAHGLLDLQDTVTTRYLGRRLETSPGRILFARIVGEAVGDEKVAQELIQMDVPQEKNSLKDLVYQAFLRLGMEKTARLLDALKYYGFTLSTTSGITIGIDDAVIPEEKQRYLEEADRKLRQIEQAYEMGFLTDRERYDQVIQLWTETTEKVTQAVFNNFEENYPFNPLYVMAQSGARGNPQQIRQLCGMRGLMQKPSGETFEVPVRSSFREGLTVLEYFISSHGARKGGADTALRTADSGYLTRKLVDVAHEIVVREADCGTTNYISVPLFQMDEVTRTLRLRKRSDIESGLYGRVLAREVEALGRRLEEGRYLSLEDVHFLIKAAEAGEVREVPVRSPLTCQTRYGVCQKCYGYDLSMARPVSIGEAVGVVAAESIGEPGTQLTMRTFHTGGVAVGTDITQGLPRVIELFEARRPKAKAVISEIDGVVRIEEGEDRLSVFVESEGFSKEYKLPKDARLLVKDGDYVEAGQPLTRGAIDPHQLLEAKGPEAVERYLVDEIQKVYRAQGVKLHDKHIEIVVRQMLKYVEVTDPGDSRLLEGQVLEKWDVEALNERLIAEGKVPVAWKPLLMGVTKSALSTKSWLSAASFQNTTHVLTEAAIAGKKDELIGLKENVILGRLIPAGTGSDFVRFTQVVDQRTLKAIEEARKEAVEAKEKEAPRRPVRREQPGKGL

Entity 4 polymer

描述 description	DNA-DIRECTED RNA POLYMERASE
分子量 formula_weight	11642.4 kDa
EC 编号 ec_number	2.7.7.6
来源方法 src_method	nat
拷贝数 entity_count	1

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	E

MAEPGIDKLFGMVDSKYRLTVVVAKRAQQLLRHRFKNTVLEPEERPKMRTLEGLYDDPNAVTWAMKELLTGRLFFGENLVPEDRLQKEMERLYPTEEEA

Entity 5 non-polymer

描述 description	RIFAMPICIN
分子量 formula_weight	822.9 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 6 non-polymer

描述 description	MAGNESIUM ION
分子量 formula_weight	24.3 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 7 non-polymer

描述 description	ZINC ION
分子量 formula_weight	65.4 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

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6. 折叠分类 (SCOP + CATH) 21 domains

SCOP 2.08 (7 domains)

结构域编号 domain_id	d1i6va1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.74 — DCoH-like
超家族 Superfamily superfamily	d.74.3 — RBP11-like subunits of RNA polymerase
家族 Family family	d.74.3.1 — RNA polymerase alpha subunit dimerisation domain

结构域编号 domain_id	d1i6va2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.181 — Insert subdomain of RNA polymerase alpha subunit
超家族 Superfamily superfamily	d.181.1 — Insert subdomain of RNA polymerase alpha subunit
家族 Family family	d.181.1.1 — Insert subdomain of RNA polymerase alpha subunit

结构域编号 domain_id	d1i6vb1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.74 — DCoH-like
超家族 Superfamily superfamily	d.74.3 — RBP11-like subunits of RNA polymerase
家族 Family family	d.74.3.1 — RNA polymerase alpha subunit dimerisation domain

结构域编号 domain_id	d1i6vb2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.181 — Insert subdomain of RNA polymerase alpha subunit
超家族 Superfamily superfamily	d.181.1 — Insert subdomain of RNA polymerase alpha subunit
家族 Family family	d.181.1.1 — Insert subdomain of RNA polymerase alpha subunit

结构域编号 domain_id	d1i6vc_
类 Class class	e — Multi-domain proteins (alpha and beta)
折叠类型 Fold fold	e.29 — beta and beta-prime subunits of DNA dependent RNA-polymerase
超家族 Superfamily superfamily	e.29.1 — beta and beta-prime subunits of DNA dependent RNA-polymerase
家族 Family family	e.29.1.1 — RNA-polymerase beta

结构域编号 domain_id	d1i6vd_
类 Class class	e — Multi-domain proteins (alpha and beta)
折叠类型 Fold fold	e.29 — beta and beta-prime subunits of DNA dependent RNA-polymerase
超家族 Superfamily superfamily	e.29.1 — beta and beta-prime subunits of DNA dependent RNA-polymerase
家族 Family family	e.29.1.2 — RNA-polymerase beta-prime

结构域编号 domain_id	d1i6ve_
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.143 — RPB6/omega subunit-like
超家族 Superfamily superfamily	a.143.1 — RPB6/omega subunit-like
家族 Family family	a.143.1.1 — RNA polymerase omega subunit

CATH v4.4 (14 domains)

结构域编号 domain_id	1i6vA01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	1360 — Gyrase A; domain 2
同源超家族 H-superfamily homologous superfamily	10 — RNA polymerase, RBP11-like subunit

结构域编号 domain_id	1i6vA02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	170 — Beta Complex
拓扑 Topology topology	120 — RNA Polymerase Alpha Subunit; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	12 — DNA-directed RNA polymerase, insert domain

结构域编号 domain_id	1i6vB01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	1360 — Gyrase A; domain 2
同源超家族 H-superfamily homologous superfamily	10 — RNA polymerase, RBP11-like subunit

结构域编号 domain_id	1i6vB02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	170 — Beta Complex
拓扑 Topology topology	120 — RNA Polymerase Alpha Subunit; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	12 — DNA-directed RNA polymerase, insert domain

结构域编号 domain_id	1i6vC01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	270 — Dna-directed Rna Polymerase Ii 140kd Polypeptide; Chain: B; Domain 6
同源超家族 H-superfamily homologous superfamily	10 — DNA-directed RNA polymerase, subunit 2, domain 6

结构域编号 domain_id	1i6vC02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	1100 — Rna Polymerase Beta Subunit; Chain: C,domain 2
同源超家族 H-superfamily homologous superfamily	10 —

结构域编号 domain_id	1i6vC03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	1110 — Dna-directed Rna Polymerase Ii 140kd Polypeptide; Chain: B; domain 3
同源超家族 H-superfamily homologous superfamily	10 — RNA polymerase Rpb2, domain 2

结构域编号 domain_id	1i6vC04
类 Class class	2 — Mainly Beta
架构 Architecture architecture	30 — Roll
拓扑 Topology topology	150 — Rna Polymerase Beta Subunit; Chain: C, domain 4
同源超家族 H-superfamily homologous superfamily	10 — DNA-directed RNA polymerase, beta subunit, external 1 domain

结构域编号 domain_id	1i6vC05
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P)
同源超家族 H-superfamily homologous superfamily	100 — RNA polymerase II/Efflux pump adaptor protein, barrel-sandwich hybrid domain

结构域编号 domain_id	1i6vC06
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P)
同源超家族 H-superfamily homologous superfamily	150 — RNA polymerase II, Rpb2 subunit, wall domain

结构域编号 domain_id	1i6vD02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	274 — Enzyme I; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	100 — RNA polymerase Rpb1, domain 3

结构域编号 domain_id	1i6vD03
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	132 — Topoisomerase I; Chain A, domain 4
同源超家族 H-superfamily homologous superfamily	30 — RNA polymerase Rpb1 funnel domain

结构域编号 domain_id	1i6vD05
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	105 — Molybdopterin biosynthesis moea protein, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Molybdopterin biosynthesis moea protein, domain 2

结构域编号 domain_id	1i6vE00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	940 — Eukaryotic RPB6 RNA polymerase subunit
同源超家族 H-superfamily homologous superfamily	10 — RNA polymerase subunit, RPB6/omega

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7. 引用文献 (1)

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晶胞边长 a length_a	199.450 Å
晶胞边长 b length_b	199.450 Å
晶胞边长 c length_c	289.130 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	16

空间群 space_group	P 41 21 2
空间群编号 int_tables_number	92
晶系 crystal_system	—

分辨率 resolution	3.300 Å
最低分辨率 resolution_low	8.000 Å
R 因子 r_factor	0.2800
R_work r_work	0.2760
R_free r_free	0.3590

fit	/app/data/saxs_computation/i6/1i6v/1i6v.fit
pddf	/app/data/pr_computation/i6/1i6v/1i6v.pr.out
profile	/app/data/saxs_computation/i6/1i6v/1i6v.dat

THERMUS AQUATICUS CORE RNA POLYMERASE-RIFAMPICIN COMPLEX

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

衍射实验 Diffraction

5. 实体与聚合体信息 (7)

Entity 1 polymer

聚合体 Polymer

Entity 2 polymer

聚合体 Polymer

Entity 3 polymer

聚合体 Polymer

Entity 4 polymer

聚合体 Polymer

Entity 5 non-polymer

Entity 6 non-polymer

Entity 7 non-polymer

6. 折叠分类 (SCOP + CATH) 21 domains

SCOP 2.08 (7 domains)

CATH v4.4 (14 domains)

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)