1ir1

;Crystal Structure of Spinach Ribulose-1,5-Bisphosphate Carboxylase/Oxygenase (Rubisco) Complexed with CO2, Mg2+ and 2-Carboxyarabinitol-1,5-Bisphosphate ;

Method: X-RAY DIFFRACTION D_max: 136.7 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	1ir1
沉积日期 deposition_date	2001-08-31
结构标题 title	;Crystal Structure of Spinach Ribulose-1,5-Bisphosphate Carboxylase/Oxygenase (Rubisco) Complexed with CO2, Mg2+ and 2-Carboxyarabinitol-1,5-Bisphosphate ;
关键词 keywords	ALPHA/BETA BARREL, LYASE; LYASE
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	43.41 Å
回转半径 Rg (电子) rg_electron	43.03 Å
零角强度 I(0) i0	1049100000.00
分子量 molecular_weight	266670.0 kDa
排除体积 excluded_volume	332510 Å³
包络体积 envelope_volume	437960 Å³
水化壳体积 shell_volume	79895 Å³
包络直径 envelope_diameter	134.8 Å
壳层 Rg shell_rg	51.67 Å
包络 Rg envelope_rg	43.10 Å
形状 Rg shape_rg	43.03 Å
总 Rg total_rg	43.36 Å
总原子数 total_atoms	18784
残基数 n_residues	2340
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	136.7 Å
Rg (实空间) rg_real	43.18 Å
Rg 误差 (实空间) rg_real_error	1.11 Å
I(0) (实空间) i0_real	1.0490e+09
I(0) 误差 (实空间) i0_real_error	2.0730e+07
Rg (倒空间) rg_reciprocal	43.41 Å
I(0) (倒空间) i0_reciprocal	1049000000.0000
解质量估计 total_estimate	0.8970
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	60.8 Å
偏度 Skewness skewness	0.088
峰度 Kurtosis kurtosis	-0.563
角度范围 angular_range	— – 0.1800 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	279300000.0000
实空间数据点数 n_real_points	37
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.915; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.988; Smooth: 0.923

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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 (5)

Entity 1 polymer

描述 description	Large subunit of Rubisco
分子量 formula_weight	52849.7 kDa
EC 编号 ec_number	4.1.1.39
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	21056

MSPQTETKASVEFKAGVKDYKLTYYTPEYETLDTDILAAFRVSPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTNLDRYKGRCYHIEPVAGEENQYICYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPVAYVKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFCAEALYKAQAETGEIKGHYLNATAGTCEDMMKRAVFARELGVPIVMHDYLTGGFTANTTLSHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRLSGGDHIHSGTVVGKLEGERDITLGFVDLLRDDYTEKDRSRGIYFTQSWVSTPGVLPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAVANRVALEACVQARNEGRDLAREGNTIIREATKWSPELAAACEVWKEIKFEFPAMDTV

Entity 2 polymer

描述 description	Small subunit of Rubisco
分子量 formula_weight	14687.7 kDa
EC 编号 ec_number	4.1.1.39
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	S,T,U,V

MKVWPTQNMKRYETLSYLPPLTTDQLARQVDYLLNNKWVPCLEFETDHGFVYREHHNSPGYYDGRYWTMWKLPMFGCTDPAQVLNELEECKKEYPNAFIRIIGFDSNRQVQCVSFIAYKPAGY

Entity 3 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	4

Entity 4 non-polymer

描述 description	2-CARBOXYARABINITOL-1,5-DIPHOSPHATE
分子量 formula_weight	356.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

Entity 5 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	2272

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6. 折叠分类 (SCOP + CATH) 24 domains

SCOP 2.08 (12 domains)

结构域编号 domain_id	d1ir1a1
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.1 — TIM beta/alpha-barrel
超家族 Superfamily superfamily	c.1.14 — RuBisCo, C-terminal domain
家族 Family family	c.1.14.1 — RuBisCo, large subunit, C-terminal domain

结构域编号 domain_id	d1ir1a2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.58 — Ferredoxin-like
超家族 Superfamily superfamily	d.58.9 — RuBisCO, large subunit, small (N-terminal) domain
家族 Family family	d.58.9.1 — Ribulose 1,5-bisphosphate carboxylase-oxygenase

结构域编号 domain_id	d1ir1b1
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.1 — TIM beta/alpha-barrel
超家族 Superfamily superfamily	c.1.14 — RuBisCo, C-terminal domain
家族 Family family	c.1.14.1 — RuBisCo, large subunit, C-terminal domain

结构域编号 domain_id	d1ir1b2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.58 — Ferredoxin-like
超家族 Superfamily superfamily	d.58.9 — RuBisCO, large subunit, small (N-terminal) domain
家族 Family family	d.58.9.1 — Ribulose 1,5-bisphosphate carboxylase-oxygenase

结构域编号 domain_id	d1ir1c1
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.1 — TIM beta/alpha-barrel
超家族 Superfamily superfamily	c.1.14 — RuBisCo, C-terminal domain
家族 Family family	c.1.14.1 — RuBisCo, large subunit, C-terminal domain

结构域编号 domain_id	d1ir1c2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.58 — Ferredoxin-like
超家族 Superfamily superfamily	d.58.9 — RuBisCO, large subunit, small (N-terminal) domain
家族 Family family	d.58.9.1 — Ribulose 1,5-bisphosphate carboxylase-oxygenase

结构域编号 domain_id	d1ir1d1
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.1 — TIM beta/alpha-barrel
超家族 Superfamily superfamily	c.1.14 — RuBisCo, C-terminal domain
家族 Family family	c.1.14.1 — RuBisCo, large subunit, C-terminal domain

结构域编号 domain_id	d1ir1d2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.58 — Ferredoxin-like
超家族 Superfamily superfamily	d.58.9 — RuBisCO, large subunit, small (N-terminal) domain
家族 Family family	d.58.9.1 — Ribulose 1,5-bisphosphate carboxylase-oxygenase

结构域编号 domain_id	d1ir1s_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.73 — RuBisCO, small subunit
超家族 Superfamily superfamily	d.73.1 — RuBisCO, small subunit
家族 Family family	d.73.1.1 — RuBisCO, small subunit

结构域编号 domain_id	d1ir1t_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.73 — RuBisCO, small subunit
超家族 Superfamily superfamily	d.73.1 — RuBisCO, small subunit
家族 Family family	d.73.1.1 — RuBisCO, small subunit

结构域编号 domain_id	d1ir1u_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.73 — RuBisCO, small subunit
超家族 Superfamily superfamily	d.73.1 — RuBisCO, small subunit
家族 Family family	d.73.1.1 — RuBisCO, small subunit

结构域编号 domain_id	d1ir1v_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.73 — RuBisCO, small subunit
超家族 Superfamily superfamily	d.73.1 — RuBisCO, small subunit
家族 Family family	d.73.1.1 — RuBisCO, small subunit

CATH v4.4 (12 domains)

结构域编号 domain_id	1ir1A01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	70 — Alpha-Beta Plaits
同源超家族 H-superfamily homologous superfamily	150 — RuBisCO large subunit, N-terminal domain

结构域编号 domain_id	1ir1A02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	20 — Alpha-Beta Barrel
拓扑 Topology topology	20 — TIM Barrel
同源超家族 H-superfamily homologous superfamily	110 — Ribulose bisphosphate carboxylase, large subunit, C-terminal domain

结构域编号 domain_id	1ir1B01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	70 — Alpha-Beta Plaits
同源超家族 H-superfamily homologous superfamily	150 — RuBisCO large subunit, N-terminal domain

结构域编号 domain_id	1ir1B02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	20 — Alpha-Beta Barrel
拓扑 Topology topology	20 — TIM Barrel
同源超家族 H-superfamily homologous superfamily	110 — Ribulose bisphosphate carboxylase, large subunit, C-terminal domain

结构域编号 domain_id	1ir1C01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	70 — Alpha-Beta Plaits
同源超家族 H-superfamily homologous superfamily	150 — RuBisCO large subunit, N-terminal domain

结构域编号 domain_id	1ir1C02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	20 — Alpha-Beta Barrel
拓扑 Topology topology	20 — TIM Barrel
同源超家族 H-superfamily homologous superfamily	110 — Ribulose bisphosphate carboxylase, large subunit, C-terminal domain

结构域编号 domain_id	1ir1D01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	70 — Alpha-Beta Plaits
同源超家族 H-superfamily homologous superfamily	150 — RuBisCO large subunit, N-terminal domain

结构域编号 domain_id	1ir1D02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	20 — Alpha-Beta Barrel
拓扑 Topology topology	20 — TIM Barrel
同源超家族 H-superfamily homologous superfamily	110 — Ribulose bisphosphate carboxylase, large subunit, C-terminal domain

结构域编号 domain_id	1ir1S00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	190 — Ribulose 1,5 Bisphosphate Carboxylase/Oxygenase
同源超家族 H-superfamily homologous superfamily	10 — Ribulose bisphosphate carboxylase, small subunit

结构域编号 domain_id	1ir1T00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	190 — Ribulose 1,5 Bisphosphate Carboxylase/Oxygenase
同源超家族 H-superfamily homologous superfamily	10 — Ribulose bisphosphate carboxylase, small subunit

结构域编号 domain_id	1ir1U00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	190 — Ribulose 1,5 Bisphosphate Carboxylase/Oxygenase
同源超家族 H-superfamily homologous superfamily	10 — Ribulose bisphosphate carboxylase, small subunit

结构域编号 domain_id	1ir1V00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	190 — Ribulose 1,5 Bisphosphate Carboxylase/Oxygenase
同源超家族 H-superfamily homologous superfamily	10 — Ribulose bisphosphate carboxylase, small subunit

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7. 引用文献 (1)

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晶胞边长 a length_a	157.800 Å
晶胞边长 b length_b	157.800 Å
晶胞边长 c length_c	200.900 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	32

空间群 space_group	C 2 2 21
空间群编号 int_tables_number	20
晶系 crystal_system	—

分辨率 resolution	1.800 Å
最低分辨率 resolution_low	10.000 Å
R 因子 r_factor	—
R_work r_work	0.1550
R_free r_free	0.1790

fit	/app/data/saxs_computation/ir/1ir1/1ir1.fit
pddf	/app/data/pr_computation/ir/1ir1/1ir1.pr.out
profile	/app/data/saxs_computation/ir/1ir1/1ir1.dat

;Crystal Structure of Spinach Ribulose-1,5-Bisphosphate Carboxylase/Oxygenase (Rubisco) Complexed with CO2, Mg2+ and 2-Carboxyarabinitol-1,5-Bisphosphate ;

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 (5)

Entity 1 polymer

聚合体 Polymer

Entity 2 polymer

聚合体 Polymer

Entity 3 non-polymer

Entity 4 non-polymer

Entity 5 water

6. 折叠分类 (SCOP + CATH) 24 domains

SCOP 2.08 (12 domains)

CATH v4.4 (12 domains)

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)