1mjg

;CRYSTAL STRUCTURE OF BIFUNCTIONAL CARBON MONOXIDE DEHYDROGENASE/ACETYL-COA SYNTHASE(CODH/ACS) FROM MOORELLA THERMOACETICA (F. CLOSTRIDIUM THERMOACETICUM) ;

Method: X-RAY DIFFRACTION D_max: 233.2 Å Quality: GOOD

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	1mjg
沉积日期 deposition_date	2002-08-27
结构标题 title	;CRYSTAL STRUCTURE OF BIFUNCTIONAL CARBON MONOXIDE DEHYDROGENASE/ACETYL-COA SYNTHASE(CODH/ACS) FROM MOORELLA THERMOACETICA (F. CLOSTRIDIUM THERMOACETICUM) ;
关键词 keywords	;Carbon monoxide dehydrogenase(CODH), Acetyl-CoA Synthase (ACS), Nickel-Iron-Sulfur cluster (Ni-Fe-S), Nickel-Coopper-Iron-Sulfur (Ni-Cu-Fe-S) Cluster, Hydrophobic CO channel, substrate tunnel, Helical domain, Rossmann fold, Electron transfer, Clostridium thermoaceticum, Wood-Ljundahl pathway, OXIDOREDUCTASE ;; OXIDOREDUCTASE
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	66.45 Å
回转半径 Rg (电子) rg_electron	66.59 Å
零角强度 I(0) i0	5445770000.00
分子量 molecular_weight	622550.0 kDa
排除体积 excluded_volume	777530 Å³
包络体积 envelope_volume	1074700 Å³
水化壳体积 shell_volume	132700 Å³
包络直径 envelope_diameter	234.4 Å
壳层 Rg shell_rg	67.29 Å
包络 Rg envelope_rg	65.86 Å
形状 Rg shape_rg	66.65 Å
总 Rg total_rg	66.40 Å
总原子数 total_atoms	43424
残基数 n_residues	5600
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	233.2 Å
Rg (实空间) rg_real	66.47 Å
Rg 误差 (实空间) rg_real_error	2.17 Å
I(0) (实空间) i0_real	5.4460e+09
I(0) 误差 (实空间) i0_real_error	1.0980e+08
Rg (倒空间) rg_reciprocal	66.38 Å
I(0) (倒空间) i0_reciprocal	5445000000.0000
解质量估计 total_estimate	0.8730
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	87.4 Å
偏度 Skewness skewness	0.259
峰度 Kurtosis kurtosis	-0.456
角度范围 angular_range	— – 0.1200 Å⁻¹
当前正则化参数 α current_alpha	0.0004
最高正则化参数 α highest_alpha	274900000.0000
实空间数据点数 n_real_points	25
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.838; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.997; Smooth: 0.834

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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 (8)

Entity 1 polymer

描述 description	CARBON MONOXIDE DEHYDROGENASE BETA SUBUNIT
分子量 formula_weight	73006.9 kDa
EC 编号 ec_number	1.2.99.2
来源方法 src_method	nat
拷贝数 entity_count	4

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B,C,D
原子数 atom_count	44653

MPRFRDLSHNCRPSEAPRVMEPKNRDRTVDPAVLEMLVKSKDDKVITAFDRFVAQQPQCKIGYEGICCRFCMAGPCRIKATDGPGSRGICGASAWTIVARNVGLMILTGAAAHCEHGNHIAHALVEMAEGKAPDYSVKDEAKLKEVCRRVGIEVEGKSVLELAQEVGEKALEDFRRLKGEGEATWLMTTINEGRKEKFRTHNVVPFGIHASISELVNQAHMGMDNDPVNLVFSAIRVALADYTGEHIATDFSDILFGTPQPVVSEANMGVLDPDQVNFVLHGHNPLLSEIIVQAAREMEGEAKAAGAKGINLVGICCTGNEVLMRQGIPLVTSFASQELAICTGAIDAMCVDVQCIMPSISAVAECYHTRIITTADNAKIPGAYHIDYQTATAIESAKTAIRMAIEAFKERKESNRPVYIPQIKNRVVAGWSLEALTKLLATQNAQNPIRVLNQAILDGELAGVALICGCNNLKGFQDNSHLTVMKELLKNNVFVVATGCSAQAAGKLGLLDPANVETYCGDGLKGFLKRLGEGANIEIGLPPVFHMGSCVDNSRAVDLLMAMANDLGVDTPKVPFVASAPEAMSGKAAAIGTWWVSLGVPTHVGTMPPVEGSDLIYSILTQIASDVYGGYFIFEMDPQVAARKILDALEYRTWKLGVHKEVAERYETKLCQGY

Entity 2 polymer

描述 description	Carbon monoxide dehydrogenase alpha subunit
分子量 formula_weight	81746.8 kDa
EC 编号 ec_number	1.2.99.2
来源方法 src_method	nat
拷贝数 entity_count	4

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	M,N,O,P

MTDFDKIFEGAIPEGKEPVALFREVYHGAITATSYAEILLNQAIRTYGPDHPVGYPDTAYYLPVIRCFSGEEVKKLGDLPPILNRKRAQVSPVLNFENARLAGEATWYAAEIIEALRYLKYKPDEPLLPPPWTGFIGDPVVRRFGIKMVDWTIPGEAIILGRAKDSKALAKIVKELMGMGFMLFICDEAVEQLLEENVKLGIDYIAYPLGNFTQIVHAANYALRAGMMFGGVTPGAREEQRDYQRRRIRAFVLYLGEHDMVKTAAAFGAIFTGFPVITDQPLPEDKQIPDWFFSVEDYDKIVQIAMETRGIKLTKIKLDLPINFGPAFEGESIRKGDMYVEMGGNRTPAFELVRTVSESEITDGKIEVIGPDIDQIPEGSKLPLGILVDIYGRKMQADFEGVLERRIHDFINYGEGLWHTGQRNINWLRVSKDAVAKGFRFKNYGEILVAKMKEEFPAIVDRVQVTIFTDEAKVKEYMEVAREKYKERDDRMRGLTDETVDTFYSCVLCQSFAPNHVCIVTPERVGLCGAVSWLDAKASYEINHAGPNQPIPKEGEIDPIKGIWKSVNDYLYTASNRNLEQVCLYTLMENPMTSCGCFEAIMAILPECNGIMITTRDHAGMTPSGMTFSTLAGMIGGGTQTPGFMGIGRTYIVSKKFISADGGIARIVWMPKSLKDFLHDEFVRSSVEEGLGEDFIDKIADETIGTTVDEILPYLEEKGHPALTMDPIM

Entity 3 non-polymer

描述 description	IRON/SULFUR CLUSTER
分子量 formula_weight	351.6 kDa
来源方法 src_method	syn
拷贝数 entity_count	10

Entity 4 non-polymer

描述 description	FE(4)-NI(1)-S(4) CLUSTER
分子量 formula_weight	410.3 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

Entity 5 non-polymer

描述 description	COPPER (I) ION
分子量 formula_weight	63.5 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

Entity 6 non-polymer

描述 description	NICKEL (II) ION
分子量 formula_weight	58.7 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

Entity 7 non-polymer

描述 description	ACETATE ION
分子量 formula_weight	59.0 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

Entity 8 water

描述 description	water
分子量 formula_weight	18.0 kDa
来源方法 src_method	nat
拷贝数 entity_count	1229

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6. 折叠分类 (SCOP + CATH) 40 domains

SCOP 2.08 (8 domains)

结构域编号 domain_id	d1mjga_
类 Class class	e — Multi-domain proteins (alpha and beta)
折叠类型 Fold fold	e.26 — Prismane protein-like
超家族 Superfamily superfamily	e.26.1 — Prismane protein-like
家族 Family family	e.26.1.2 — Carbon monoxide dehydrogenase

结构域编号 domain_id	d1mjgb_
类 Class class	e — Multi-domain proteins (alpha and beta)
折叠类型 Fold fold	e.26 — Prismane protein-like
超家族 Superfamily superfamily	e.26.1 — Prismane protein-like
家族 Family family	e.26.1.2 — Carbon monoxide dehydrogenase

结构域编号 domain_id	d1mjgc_
类 Class class	e — Multi-domain proteins (alpha and beta)
折叠类型 Fold fold	e.26 — Prismane protein-like
超家族 Superfamily superfamily	e.26.1 — Prismane protein-like
家族 Family family	e.26.1.2 — Carbon monoxide dehydrogenase

结构域编号 domain_id	d1mjgd_
类 Class class	e — Multi-domain proteins (alpha and beta)
折叠类型 Fold fold	e.26 — Prismane protein-like
超家族 Superfamily superfamily	e.26.1 — Prismane protein-like
家族 Family family	e.26.1.2 — Carbon monoxide dehydrogenase

结构域编号 domain_id	d1mjgm_
类 Class class	e — Multi-domain proteins (alpha and beta)
折叠类型 Fold fold	e.26 — Prismane protein-like
超家族 Superfamily superfamily	e.26.1 — Prismane protein-like
家族 Family family	e.26.1.3 — Acetyl-CoA synthase

结构域编号 domain_id	d1mjgn_
类 Class class	e — Multi-domain proteins (alpha and beta)
折叠类型 Fold fold	e.26 — Prismane protein-like
超家族 Superfamily superfamily	e.26.1 — Prismane protein-like
家族 Family family	e.26.1.3 — Acetyl-CoA synthase

结构域编号 domain_id	d1mjgo_
类 Class class	e — Multi-domain proteins (alpha and beta)
折叠类型 Fold fold	e.26 — Prismane protein-like
超家族 Superfamily superfamily	e.26.1 — Prismane protein-like
家族 Family family	e.26.1.3 — Acetyl-CoA synthase

结构域编号 domain_id	d1mjgp_
类 Class class	e — Multi-domain proteins (alpha and beta)
折叠类型 Fold fold	e.26 — Prismane protein-like
超家族 Superfamily superfamily	e.26.1 — Prismane protein-like
家族 Family family	e.26.1.3 — Acetyl-CoA synthase

CATH v4.4 (32 domains)

结构域编号 domain_id	1mjgA01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	2030 —

结构域编号 domain_id	1mjgA02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	2030 —

结构域编号 domain_id	1mjgA03
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	1270 — Substrate Binding Domain Of Dnak; Chain:A; Domain 2
同源超家族 H-superfamily homologous superfamily	30 —

结构域编号 domain_id	1mjgB01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	2030 —

结构域编号 domain_id	1mjgB02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	2030 —

结构域编号 domain_id	1mjgB03
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	1270 — Substrate Binding Domain Of Dnak; Chain:A; Domain 2
同源超家族 H-superfamily homologous superfamily	30 —

结构域编号 domain_id	1mjgC01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	2030 —

结构域编号 domain_id	1mjgC02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	2030 —

结构域编号 domain_id	1mjgC03
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	1270 — Substrate Binding Domain Of Dnak; Chain:A; Domain 2
同源超家族 H-superfamily homologous superfamily	30 —

结构域编号 domain_id	1mjgD01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	2030 —

结构域编号 domain_id	1mjgD02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	2030 —

结构域编号 domain_id	1mjgD03
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	1270 — Substrate Binding Domain Of Dnak; Chain:A; Domain 2
同源超家族 H-superfamily homologous superfamily	30 —

结构域编号 domain_id	1mjgM01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	8 — Helicase, Ruva Protein; domain 3
同源超家族 H-superfamily homologous superfamily	190 — Carbon monoxide dehydrogenase alpha subunit. Chain M, domain 1

结构域编号 domain_id	1mjgM02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	2030 —

结构域编号 domain_id	1mjgM03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	1650 — Bifunctional carbon monoxide dehydrogenase/acetyl-coa synthase(codh/acs), Chain M, domain 3
同源超家族 H-superfamily homologous superfamily	10 — Bifunctional carbon monoxide dehydrogenase/acetyl-coa synthase(codh/acs), Chain M, domain 3

结构域编号 domain_id	1mjgM04
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	970 — Ribonuclease HI; Chain A
同源超家族 H-superfamily homologous superfamily	20 — Carbon monoxide dehydrogenase alpha subunit. Chain D, domain 4

结构域编号 domain_id	1mjgM05
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	1470 — Bifunctional carbon monoxide dehydrogenase/acetyl-coa synthase(codh/acs), Chain M, domain 5
同源超家族 H-superfamily homologous superfamily	10 — Bifunctional carbon monoxide dehydrogenase/acetyl-coa synthase(codh/acs), Chain M, domain 5

结构域编号 domain_id	1mjgN01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	8 — Helicase, Ruva Protein; domain 3
同源超家族 H-superfamily homologous superfamily	190 — Carbon monoxide dehydrogenase alpha subunit. Chain M, domain 1

结构域编号 domain_id	1mjgN02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	2030 —

结构域编号 domain_id	1mjgN03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	1650 — Bifunctional carbon monoxide dehydrogenase/acetyl-coa synthase(codh/acs), Chain M, domain 3
同源超家族 H-superfamily homologous superfamily	10 — Bifunctional carbon monoxide dehydrogenase/acetyl-coa synthase(codh/acs), Chain M, domain 3

结构域编号 domain_id	1mjgN04
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	970 — Ribonuclease HI; Chain A
同源超家族 H-superfamily homologous superfamily	20 — Carbon monoxide dehydrogenase alpha subunit. Chain D, domain 4

结构域编号 domain_id	1mjgN05
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	1470 — Bifunctional carbon monoxide dehydrogenase/acetyl-coa synthase(codh/acs), Chain M, domain 5
同源超家族 H-superfamily homologous superfamily	10 — Bifunctional carbon monoxide dehydrogenase/acetyl-coa synthase(codh/acs), Chain M, domain 5

结构域编号 domain_id	1mjgO01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	8 — Helicase, Ruva Protein; domain 3
同源超家族 H-superfamily homologous superfamily	190 — Carbon monoxide dehydrogenase alpha subunit. Chain M, domain 1

结构域编号 domain_id	1mjgO02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	2030 —

结构域编号 domain_id	1mjgO03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	1650 — Bifunctional carbon monoxide dehydrogenase/acetyl-coa synthase(codh/acs), Chain M, domain 3
同源超家族 H-superfamily homologous superfamily	10 — Bifunctional carbon monoxide dehydrogenase/acetyl-coa synthase(codh/acs), Chain M, domain 3

结构域编号 domain_id	1mjgO04
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	970 — Ribonuclease HI; Chain A
同源超家族 H-superfamily homologous superfamily	20 — Carbon monoxide dehydrogenase alpha subunit. Chain D, domain 4

结构域编号 domain_id	1mjgO05
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	1470 — Bifunctional carbon monoxide dehydrogenase/acetyl-coa synthase(codh/acs), Chain M, domain 5
同源超家族 H-superfamily homologous superfamily	10 — Bifunctional carbon monoxide dehydrogenase/acetyl-coa synthase(codh/acs), Chain M, domain 5

结构域编号 domain_id	1mjgP01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	8 — Helicase, Ruva Protein; domain 3
同源超家族 H-superfamily homologous superfamily	190 — Carbon monoxide dehydrogenase alpha subunit. Chain M, domain 1

结构域编号 domain_id	1mjgP02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	2030 —

结构域编号 domain_id	1mjgP03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	1650 — Bifunctional carbon monoxide dehydrogenase/acetyl-coa synthase(codh/acs), Chain M, domain 3
同源超家族 H-superfamily homologous superfamily	10 — Bifunctional carbon monoxide dehydrogenase/acetyl-coa synthase(codh/acs), Chain M, domain 3

结构域编号 domain_id	1mjgP04
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	970 — Ribonuclease HI; Chain A
同源超家族 H-superfamily homologous superfamily	20 — Carbon monoxide dehydrogenase alpha subunit. Chain D, domain 4

结构域编号 domain_id	1mjgP05
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	1470 — Bifunctional carbon monoxide dehydrogenase/acetyl-coa synthase(codh/acs), Chain M, domain 5
同源超家族 H-superfamily homologous superfamily	10 — Bifunctional carbon monoxide dehydrogenase/acetyl-coa synthase(codh/acs), Chain M, domain 5

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7. 引用文献 (1)

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晶胞边长 a length_a	99.749 Å
晶胞边长 b length_b	136.973 Å
晶胞边长 c length_c	141.532 Å
晶胞夹角 α angle_alpha	101.45 °
晶胞夹角 β angle_beta	109.05 °
晶胞夹角 γ angle_gamma	103.94 °
晶胞分子数 Z z_pdb	4

空间群 space_group	P 1
空间群编号 int_tables_number	1
晶系 crystal_system	—

分辨率 resolution	2.200 Å
最低分辨率 resolution_low	20.000 Å
R 因子 r_factor	—
R_work r_work	0.2150
R_free r_free	0.2410

;CRYSTAL STRUCTURE OF BIFUNCTIONAL CARBON MONOXIDE DEHYDROGENASE/ACETYL-COA SYNTHASE(CODH/ACS) FROM MOORELLA THERMOACETICA (F. CLOSTRIDIUM THERMOACETICUM) ;

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 (8)

Entity 1 polymer

聚合体 Polymer

Entity 2 polymer

聚合体 Polymer

Entity 3 non-polymer

Entity 4 non-polymer

Entity 5 non-polymer

Entity 6 non-polymer

Entity 7 non-polymer

Entity 8 water

6. 折叠分类 (SCOP + CATH) 40 domains

SCOP 2.08 (8 domains)

CATH v4.4 (32 domains)

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)

fit	/app/data/saxs_computation/mj/1mjg/1mjg.fit
pddf	/app/data/pr_computation/mj/1mjg/1mjg.pr.out
profile	/app/data/saxs_computation/mj/1mjg/1mjg.dat