1yq9

Structure of the unready oxidized form of [NiFe] hydrogenase

Method: X-RAY DIFFRACTION D_max: 120.2 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	1yq9
沉积日期 deposition_date	2005-02-01
结构标题 title	Structure of the unready oxidized form of [NiFe] hydrogenase
关键词 keywords	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	38.17 Å
回转半径 Rg (电子) rg_electron	38.23 Å
零角强度 I(0) i0	478598000.00
分子量 molecular_weight	177040.0 kDa
排除体积 excluded_volume	220260 Å³
包络体积 envelope_volume	263040 Å³
水化壳体积 shell_volume	56372 Å³
包络直径 envelope_diameter	127.2 Å
壳层 Rg shell_rg	44.89 Å
包络 Rg envelope_rg	38.07 Å
形状 Rg shape_rg	38.34 Å
总 Rg total_rg	38.21 Å
总原子数 total_atoms	12351
残基数 n_residues	1581
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	120.2 Å
Rg (实空间) rg_real	38.31 Å
Rg 误差 (实空间) rg_real_error	1.13 Å
I(0) (实空间) i0_real	4.7860e+08
I(0) 误差 (实空间) i0_real_error	8.1880e+06
Rg (倒空间) rg_reciprocal	38.23 Å
I(0) (倒空间) i0_reciprocal	478600000.0000
解质量估计 total_estimate	0.8155
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	35.2 Å
偏度 Skewness skewness	0.389
峰度 Kurtosis kurtosis	-0.566
角度范围 angular_range	— – 0.2050 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	173000000.0000
实空间数据点数 n_real_points	42
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.878; Stabil: 0.994; Sysdev: 1.000; Positv: 1.000; Valcen: 0.981; Smooth: 0.000

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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 (11)

Entity 1 polymer

描述 description	Periplasmic [NiFe] hydrogenase small subunit
分子量 formula_weight	28351.4 kDa
EC 编号 ec_number	1.12.2.1
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	12882

LTAKKRPSVVYLHNAECTGCSESVLRTVDPYVDELILDVISMDYHETLMAGAGHAVEEALHEAIKGDFVCVIEGGIPMGDGGYWGKVGGRNMYDICAEVAPKAKAVIAIGTCATYGGVQAAKPNPTGTVGVNEALGKLGVKAINIAGCPPNPMNFVGTVVHLLTKGMPELDKQGRPVMFFGETVHDNCPRLKHFEAGEFATSFGSPEAKKGYCLYELGCKGPDTYNNCPKQLFNQVNWPVQAGHPCIACSEPNFWDLYSPFYSA

Entity 2 polymer

描述 description	Periplasmic [NiFe] hydrogenase large subunit
分子量 formula_weight	59658.0 kDa
EC 编号 ec_number	1.12.2.1
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	H,I

MSEMQGNKIVVDPITRIEGHLRIEVEVEGGKIKNAWSMSTLFRGLEMILKGRDPRDAQHFTQRACGVCTYVHALASVRAVDNCVGVKIPENATLMRNLTMGAQYMHDHLVHFYHLHALDWVNVANALNADPAKAARLANDLSPRKTTTESLKAVQAKVKALVESGQLGIFTNAYFLGGHPAYVLPAEVDLIATAHYLEALRVQVKAARAMAIFGAKNPHTQFTVVGGCTNYDSLRPERIAEFRKLYKEVREFIEQVYITDLLAVAGFYKNWAGIGKTSNFLTCGEFPTDEYDLNSRYTPQGVIWGNDLSKVDDFNPDLIEEHVKYSWYEGADAHHPYKGVTKPKWTEFHGEDRYSWMKAPRYKGEAFEVGPLASVLVAYAKKHEPTVKAVDLVLKTLGVGPEALFSTLGRTAARGIQCLTAAQEVEVWLDKLEANVKAGKDDLYTDWQYPTESQGVGFVNAPRGMLSHWIVQRGGKIENFQLVVPSTWNLGPRCAEGKLSAVEQALIGTPIADPKRPVEILRTVHSYDPCIACGVH

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	4

Entity 4 non-polymer

描述 description	FE3-S4 CLUSTER
分子量 formula_weight	295.8 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 5 non-polymer

描述 description	HYDROSULFURIC ACID
分子量 formula_weight	34.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

Entity 6 non-polymer

描述 description	GLYCEROL
分子量 formula_weight	92.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	7

Entity 7 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	2

Entity 8 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	2

Entity 9 non-polymer

描述 description	CARBONMONOXIDE-(DICYANO) IRON
分子量 formula_weight	135.9 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 10 non-polymer

描述 description	PEROXIDE ION
分子量 formula_weight	32.0 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 11 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	515

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6. 折叠分类 (SCOP + CATH) 10 domains

SCOP 2.08 (4 domains)

结构域编号 domain_id	d1yq9a_
类 Class class	e — Multi-domain proteins (alpha and beta)
折叠类型 Fold fold	e.19 — HydA/Nqo6-like
超家族 Superfamily superfamily	e.19.1 — HydA/Nqo6-like
家族 Family family	e.19.1.1 — Nickel-iron hydrogenase, small subunit

结构域编号 domain_id	d1yq9b_
类 Class class	e — Multi-domain proteins (alpha and beta)
折叠类型 Fold fold	e.19 — HydA/Nqo6-like
超家族 Superfamily superfamily	e.19.1 — HydA/Nqo6-like
家族 Family family	e.19.1.1 — Nickel-iron hydrogenase, small subunit

结构域编号 domain_id	d1yq9h1
类 Class class	e — Multi-domain proteins (alpha and beta)
折叠类型 Fold fold	e.18 — HydB/Nqo4-like
超家族 Superfamily superfamily	e.18.1 — HydB/Nqo4-like
家族 Family family	e.18.1.1 — Nickel-iron hydrogenase, large subunit

结构域编号 domain_id	d1yq9i_
类 Class class	e — Multi-domain proteins (alpha and beta)
折叠类型 Fold fold	e.18 — HydB/Nqo4-like
超家族 Superfamily superfamily	e.18.1 — HydB/Nqo4-like
家族 Family family	e.18.1.1 — Nickel-iron hydrogenase, large subunit

CATH v4.4 (6 domains)

结构域编号 domain_id	1yq9A01
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	700 — NADH:ubiquinone oxidoreductase-like, 20kDa subunit

结构域编号 domain_id	1yq9A02
类 Class class	4 — Few Secondary Structures
架构 Architecture architecture	10 — Irregular
拓扑 Topology topology	480 — Cytochrome-c3 Hydrogenase; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Cytochrome-c3 hydrogenase, C-terminal domain

结构域编号 domain_id	1yq9B01
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	700 — NADH:ubiquinone oxidoreductase-like, 20kDa subunit

结构域编号 domain_id	1yq9B02
类 Class class	4 — Few Secondary Structures
架构 Architecture architecture	10 — Irregular
拓扑 Topology topology	480 — Cytochrome-c3 Hydrogenase; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Cytochrome-c3 hydrogenase, C-terminal domain

结构域编号 domain_id	1yq9H00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	645 — Cytochrome-c3 Hydrogenase; chain B
同源超家族 H-superfamily homologous superfamily	10 — Cytochrome-c3 Hydrogenase, chain B

结构域编号 domain_id	1yq9I00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	645 — Cytochrome-c3 Hydrogenase; chain B
同源超家族 H-superfamily homologous superfamily	10 — Cytochrome-c3 Hydrogenase, chain B

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7. 引用文献 (3)

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晶胞边长 a length_a	62.750 Å
晶胞边长 b length_b	93.440 Å
晶胞边长 c length_c	69.030 Å
晶胞夹角 α angle_alpha	89.33 °
晶胞夹角 β angle_beta	102.41 °
晶胞夹角 γ angle_gamma	90.95 °
晶胞分子数 Z z_pdb	2

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

分辨率 resolution	2.350 Å
最低分辨率 resolution_low	13.000 Å
R 因子 r_factor	0.1350
R_work r_work	0.1320
R_free r_free	0.1830

fit	/app/data/saxs_computation/yq/1yq9/1yq9.fit
pddf	/app/data/pr_computation/yq/1yq9/1yq9.pr.out
profile	/app/data/saxs_computation/yq/1yq9/1yq9.dat

Structure of the unready oxidized form of [NiFe] hydrogenase

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 (11)

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 non-polymer

Entity 9 non-polymer

Entity 10 non-polymer

Entity 11 water

6. 折叠分类 (SCOP + CATH) 10 domains

SCOP 2.08 (4 domains)

CATH v4.4 (6 domains)

7. 引用文献 (3)

8. 文件与曲线 (10)

Files (7)

Curves (3)