1q3r

Crystal structure of the chaperonin from Thermococcus strain KS-1 (nucleotide-free form of single mutant)

Method: X-RAY DIFFRACTION D_max: 156.6 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	1q3r
沉积日期 deposition_date	2003-07-31
结构标题 title	Crystal structure of the chaperonin from Thermococcus strain KS-1 (nucleotide-free form of single mutant)
关键词 keywords	chaperone, chaperonin, thermosome; CHAPERONE
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	48.53 Å
回转半径 Rg (电子) rg_electron	48.90 Å
零角强度 I(0) i0	718047000.00
分子量 molecular_weight	225530.0 kDa
排除体积 excluded_volume	284950 Å³
包络体积 envelope_volume	407030 Å³
水化壳体积 shell_volume	72265 Å³
包络直径 envelope_diameter	163.8 Å
壳层 Rg shell_rg	49.69 Å
包络 Rg envelope_rg	48.67 Å
形状 Rg shape_rg	48.91 Å
总 Rg total_rg	48.92 Å
总原子数 total_atoms	15800
残基数 n_residues	2072
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	156.6 Å
Rg (实空间) rg_real	49.01 Å
Rg 误差 (实空间) rg_real_error	1.59 Å
I(0) (实空间) i0_real	7.1800e+08
I(0) 误差 (实空间) i0_real_error	1.4400e+07
Rg (倒空间) rg_reciprocal	48.54 Å
I(0) (倒空间) i0_reciprocal	717600000.0000
解质量估计 total_estimate	0.8218
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	48.9 Å
偏度 Skewness skewness	0.530
峰度 Kurtosis kurtosis	-0.320
角度范围 angular_range	— – 0.1600 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	60380000.0000
实空间数据点数 n_real_points	33
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.888; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.952; Smooth: 0.064

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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 (2)

Entity 1 polymer

描述 description	Thermosome alpha subunit
分子量 formula_weight	59238.4 kDa
EC 编号 ec_number	3.6.4.9
突变 mutation	I125T
来源方法 src_method	man
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	15800

MAQLSGQPVVILPEGTQRYVGRDAQRLNILAARIIAETVRTTLGPKGMDKMLVDSLGDIVVTNDGATILDKIDLQHPAAKMMVEVAKTQDKEAGDGTTTAVVIAGELLRKAEELLDQNIHPSIITKGYALAAEKAQEILDEIAIRVDPDDEETLLKIAATSITGKNAESHKELLAKLAVEAVKQVAEKKDGKYVVDLDNIKFEKKAGEGVEESELVRGVVIDKEVVHPRMPKRVENAKIALINEALEVKKTETDAKINITSPDQLMSFLEQEEKMLKDMVDHIAQTGANVVFVQKGIDDLAQHYLAKYGIMAVRRVKKSDMEKLAKATGAKIVTNVKDLTPEDLGYAEVVEERKLAGENMIFVEGCKNPKAVTILIRGGTEHVIDEVERALEDAVKVVKDVMEDGAVLPAGGAPEIELAIRLDEYAKQVGGKEALAIENFADALKIIPKTLAENAGLDTVEMLVKVISEHKNRGLGIGIDVFEGKPADMLEKGIIEPLRVKKQAIKSASEAAIMILRIDDVIAAKATKPEGGQGGGMPGGMGGMDMGM

来源 Source

来源生物 organism	Thermococcus sp.
NCBI 分类编号 ncbi_taxonomy_id	79679
宿主生物 host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

描述 description	SULFATE ION
分子量 formula_weight	96.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

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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	d1q3ra1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.129 — GroEL equatorial domain-like
超家族 Superfamily superfamily	a.129.1 — GroEL equatorial domain-like
家族 Family family	a.129.1.2 — Group II chaperonin (CCT, TRIC), ATPase domain

结构域编号 domain_id	d1q3ra2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.8 — The 'swivelling' beta/beta/alpha domain
超家族 Superfamily superfamily	c.8.5 — GroEL apical domain-like
家族 Family family	c.8.5.2 — Group II chaperonin (CCT, TRIC), apical domain

结构域编号 domain_id	d1q3ra3
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.56 — GroEL-intermediate domain like
超家族 Superfamily superfamily	d.56.1 — GroEL-intermediate domain like
家族 Family family	d.56.1.2 — Group II chaperonin (CCT, TRIC), intermediate domain

结构域编号 domain_id	d1q3rb1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.129 — GroEL equatorial domain-like
超家族 Superfamily superfamily	a.129.1 — GroEL equatorial domain-like
家族 Family family	a.129.1.2 — Group II chaperonin (CCT, TRIC), ATPase domain

结构域编号 domain_id	d1q3rb2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.8 — The 'swivelling' beta/beta/alpha domain
超家族 Superfamily superfamily	c.8.5 — GroEL apical domain-like
家族 Family family	c.8.5.2 — Group II chaperonin (CCT, TRIC), apical domain

结构域编号 domain_id	d1q3rb3
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.56 — GroEL-intermediate domain like
超家族 Superfamily superfamily	d.56.1 — GroEL-intermediate domain like
家族 Family family	d.56.1.2 — Group II chaperonin (CCT, TRIC), intermediate domain

结构域编号 domain_id	d1q3rc1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.129 — GroEL equatorial domain-like
超家族 Superfamily superfamily	a.129.1 — GroEL equatorial domain-like
家族 Family family	a.129.1.2 — Group II chaperonin (CCT, TRIC), ATPase domain

结构域编号 domain_id	d1q3rc2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.8 — The 'swivelling' beta/beta/alpha domain
超家族 Superfamily superfamily	c.8.5 — GroEL apical domain-like
家族 Family family	c.8.5.2 — Group II chaperonin (CCT, TRIC), apical domain

结构域编号 domain_id	d1q3rc3
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.56 — GroEL-intermediate domain like
超家族 Superfamily superfamily	d.56.1 — GroEL-intermediate domain like
家族 Family family	d.56.1.2 — Group II chaperonin (CCT, TRIC), intermediate domain

结构域编号 domain_id	d1q3rd1
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.129 — GroEL equatorial domain-like
超家族 Superfamily superfamily	a.129.1 — GroEL equatorial domain-like
家族 Family family	a.129.1.2 — Group II chaperonin (CCT, TRIC), ATPase domain

结构域编号 domain_id	d1q3rd2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.8 — The 'swivelling' beta/beta/alpha domain
超家族 Superfamily superfamily	c.8.5 — GroEL apical domain-like
家族 Family family	c.8.5.2 — Group II chaperonin (CCT, TRIC), apical domain

结构域编号 domain_id	d1q3rd3
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.56 — GroEL-intermediate domain like
超家族 Superfamily superfamily	d.56.1 — GroEL-intermediate domain like
家族 Family family	d.56.1.2 — Group II chaperonin (CCT, TRIC), intermediate domain

CATH v4.4 (12 domains)

结构域编号 domain_id	1q3rA01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	560 — GROEL; domain 1
同源超家族 H-superfamily homologous superfamily	10 — GroEL-like equatorial domain

结构域编号 domain_id	1q3rA02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	260 — GROEL; domain 2
同源超家族 H-superfamily homologous superfamily	10 — TCP-1-like chaperonin intermediate domain

结构域编号 domain_id	1q3rA03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	50 — 3-Layer(bba) Sandwich
拓扑 Topology topology	7 — GroEL
同源超家族 H-superfamily homologous superfamily	10 — GroEL

结构域编号 domain_id	1q3rB01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	560 — GROEL; domain 1
同源超家族 H-superfamily homologous superfamily	10 — GroEL-like equatorial domain

结构域编号 domain_id	1q3rB02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	260 — GROEL; domain 2
同源超家族 H-superfamily homologous superfamily	10 — TCP-1-like chaperonin intermediate domain

结构域编号 domain_id	1q3rB03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	50 — 3-Layer(bba) Sandwich
拓扑 Topology topology	7 — GroEL
同源超家族 H-superfamily homologous superfamily	10 — GroEL

结构域编号 domain_id	1q3rC01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	560 — GROEL; domain 1
同源超家族 H-superfamily homologous superfamily	10 — GroEL-like equatorial domain

结构域编号 domain_id	1q3rC02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	260 — GROEL; domain 2
同源超家族 H-superfamily homologous superfamily	10 — TCP-1-like chaperonin intermediate domain

结构域编号 domain_id	1q3rC03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	50 — 3-Layer(bba) Sandwich
拓扑 Topology topology	7 — GroEL
同源超家族 H-superfamily homologous superfamily	10 — GroEL

结构域编号 domain_id	1q3rD01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	560 — GROEL; domain 1
同源超家族 H-superfamily homologous superfamily	10 — GroEL-like equatorial domain

结构域编号 domain_id	1q3rD02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	260 — GROEL; domain 2
同源超家族 H-superfamily homologous superfamily	10 — TCP-1-like chaperonin intermediate domain

结构域编号 domain_id	1q3rD03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	50 — 3-Layer(bba) Sandwich
拓扑 Topology topology	7 — GroEL
同源超家族 H-superfamily homologous superfamily	10 — GroEL

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7. 引用文献 (2)

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晶胞边长 a length_a	210.058 Å
晶胞边长 b length_b	210.058 Å
晶胞边长 c length_c	157.173 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	P 4 21 2
空间群编号 int_tables_number	90
晶系 crystal_system	—

分辨率 resolution	2.900 Å
最低分辨率 resolution_low	93.940 Å
R 因子 r_factor	0.2120
R_work r_work	0.2120
R_free r_free	0.2570

fit	/app/data/saxs_computation/q3/1q3r/1q3r.fit
pddf	/app/data/pr_computation/q3/1q3r/1q3r.pr.out
profile	/app/data/saxs_computation/q3/1q3r/1q3r.dat

Crystal structure of the chaperonin from Thermococcus strain KS-1 (nucleotide-free form of single mutant)

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