1sx3

GroEL14-(ATPgammaS)14

Method: X-RAY DIFFRACTION D_max: 171.8 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	1sx3
沉积日期 deposition_date	2004-03-30
结构标题 title	GroEL14-(ATPgammaS)14
关键词 keywords	GroEL, protein folding, molecular chaperone, CHAPERONE; 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	64.87 Å
回转半径 Rg (电子) rg_electron	63.77 Å
零角强度 I(0) i0	8687260000.00
分子量 molecular_weight	780000.0 kDa
排除体积 excluded_volume	974900 Å³
包络体积 envelope_volume	1605100 Å³
水化壳体积 shell_volume	198440 Å³
包络直径 envelope_diameter	192.8 Å
壳层 Rg shell_rg	75.89 Å
包络 Rg envelope_rg	60.27 Å
形状 Rg shape_rg	63.81 Å
总 Rg total_rg	63.82 Å
总原子数 total_atoms	54434
残基数 n_residues	7350
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	171.8 Å
Rg (实空间) rg_real	64.13 Å
Rg 误差 (实空间) rg_real_error	0.73 Å
I(0) (实空间) i0_real	8.6870e+09
I(0) 误差 (实空间) i0_real_error	1.7250e+08
Rg (倒空间) rg_reciprocal	65.47 Å
I(0) (倒空间) i0_reciprocal	8707000000.0000
解质量估计 total_estimate	0.8374
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	93.1 Å
偏度 Skewness skewness	-0.090
峰度 Kurtosis kurtosis	-0.532
角度范围 angular_range	— – 0.1200 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	4124000000.0000
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: 0.970; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.972; 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 (5)

Entity 1 polymer

描述 description	groEL protein
分子量 formula_weight	55277.2 kDa
来源方法 src_method	man
拷贝数 entity_count	14

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B,C,D,E,F,G,H,I,J,K,L,M,N
原子数 atom_count	55380

AAKDVKFGNDAGVKMLRGVNVLADAVKVTLGPKGRNVVLDKSFGAPTITKDGVSVAREIELEDKFENMGAQMVKEVASKANDAAGDGTTTATVLAQAIITEGLKAVAAGMNPMDLKRGIDKAVTVAVEELKALSVPCSDSKAIAQVGTISANSDETVGKLIAEAMDKVGKEGVITVEDGTGLQDELDVVEGMQFDRGYLSPYFINKPETGAVELESPFILLADKKISNIREMLPVLEAVAKAGKPLLIIAEDVEGEALATLVVNTMRGIVKVAAVKAPGFGDRRKAMLQDIATLTGGTVISEEIGMELEKATLEDLGQAKRVVINKDTTTIIDGVGEEAAIQGRVAQIRQQIEEATSDYDREKLQERVAKLAGGVAVIKVGAATEVEMKEKKARVEDALHATRAAVEEGVVAGGGVALIRVASKLADLRGQNEDQNVGIKVALRAMEAPLRQIVLNCGEEPSVVANTVKGGDGNYGYNAATEEYGNMIDMGILDPTKVTRSALQYAASVAGLMITTECMVTDLPK

来源 Source

来源生物 organism	Escherichia coli
NCBI 分类编号 ncbi_taxonomy_id	562
宿主生物 host_organism	Escherichia coli

Entity 2 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	14

Entity 3 non-polymer

描述 description	POTASSIUM ION
分子量 formula_weight	39.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	16

Entity 4 non-polymer

描述 description	PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER
分子量 formula_weight	523.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	14

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	946

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6. 折叠分类 (SCOP + CATH) 42 domains

CATH v4.4 (42 domains)

结构域编号 domain_id	1sx3A01
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	1sx3A02
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	1sx3A03
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	1sx3B01
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	1sx3B02
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	1sx3B03
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	1sx3C01
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	1sx3C02
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	1sx3C03
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	1sx3D01
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	1sx3D02
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	1sx3D03
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	1sx3E01
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	1sx3E02
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	1sx3E03
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	1sx3F01
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	1sx3F02
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	1sx3F03
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	1sx3G01
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	1sx3G02
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	1sx3G03
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	1sx3H01
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	1sx3H02
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	1sx3H03
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	1sx3I01
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	1sx3I02
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	1sx3I03
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	1sx3J01
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	1sx3J02
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	1sx3J03
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	1sx3K01
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	1sx3K02
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	1sx3K03
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	1sx3L01
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	1sx3L02
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	1sx3L03
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	1sx3M01
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	1sx3M02
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	1sx3M03
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	1sx3N01
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	1sx3N02
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	1sx3N03
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 (3)

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晶胞边长 a length_a	135.571 Å
晶胞边长 b length_b	260.112 Å
晶胞边长 c length_c	150.200 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	101.14 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	28

空间群 space_group	P 1 21 1
空间群编号 int_tables_number	4
晶系 crystal_system	—

分辨率 resolution	2.000 Å
最低分辨率 resolution_low	39.841 Å
R 因子 r_factor	0.2460
R_work r_work	0.2455
R_free r_free	0.2647