2f1m

Conformational flexibility in the multidrug efflux system protein AcrA

Method: X-RAY DIFFRACTION D_max: 142.7 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	2f1m
沉积日期 deposition_date	2005-11-14
结构标题 title	Conformational flexibility in the multidrug efflux system protein AcrA
关键词 keywords	helical hairpin, lipoyl domain, beta barrel, TRANSPORT PROTEIN; TRANSPORT PROTEIN
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	38.30 Å
回转半径 Rg (电子) rg_electron	37.96 Å
零角强度 I(0) i0	161492000.00
分子量 molecular_weight	99733.0 kDa
排除体积 excluded_volume	123880 Å³
包络体积 envelope_volume	185820 Å³
水化壳体积 shell_volume	42832 Å³
包络直径 envelope_diameter	153.9 Å
壳层 Rg shell_rg	41.69 Å
包络 Rg envelope_rg	37.63 Å
形状 Rg shape_rg	37.95 Å
总 Rg total_rg	38.25 Å
总原子数 total_atoms	6964
残基数 n_residues	908
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	142.7 Å
Rg (实空间) rg_real	38.31 Å
Rg 误差 (实空间) rg_real_error	1.70 Å
I(0) (实空间) i0_real	1.6150e+08
I(0) 误差 (实空间) i0_real_error	2.9720e+06
Rg (倒空间) rg_reciprocal	38.31 Å
I(0) (倒空间) i0_reciprocal	161500000.0000
解质量估计 total_estimate	0.8529
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	45.2 Å
偏度 Skewness skewness	0.280
峰度 Kurtosis kurtosis	-0.261
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	9289000.0000
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: 0.732; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.945; Smooth: 0.944

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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)

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6. 折叠分类 (SCOP + CATH) 16 domains

SCOP 2.08 (4 domains)

结构域编号 domain_id	d2f1ma_
类 Class class	f — Membrane and cell surface proteins and peptides
折叠类型 Fold fold	f.46 — HlyD-like secretion proteins
超家族 Superfamily superfamily	f.46.1 — HlyD-like secretion proteins
家族 Family family	f.46.1.0 — automated matches

结构域编号 domain_id	d2f1mb_
类 Class class	f — Membrane and cell surface proteins and peptides
折叠类型 Fold fold	f.46 — HlyD-like secretion proteins
超家族 Superfamily superfamily	f.46.1 — HlyD-like secretion proteins
家族 Family family	f.46.1.0 — automated matches

结构域编号 domain_id	d2f1mc_
类 Class class	f — Membrane and cell surface proteins and peptides
折叠类型 Fold fold	f.46 — HlyD-like secretion proteins
超家族 Superfamily superfamily	f.46.1 — HlyD-like secretion proteins
家族 Family family	f.46.1.0 — automated matches

结构域编号 domain_id	d2f1md_
类 Class class	f — Membrane and cell surface proteins and peptides
折叠类型 Fold fold	f.46 — HlyD-like secretion proteins
超家族 Superfamily superfamily	f.46.1 — HlyD-like secretion proteins
家族 Family family	f.46.1.0 — automated matches

CATH v4.4 (12 domains)

结构域编号 domain_id	2f1mA01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	30 — Elongation Factor Tu (Ef-tu); domain 3
同源超家族 H-superfamily homologous superfamily	170 — Efflux pump adaptor protein, beta barrel domain

结构域编号 domain_id	2f1mA02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P)
同源超家族 H-superfamily homologous superfamily	100 — RNA polymerase II/Efflux pump adaptor protein, barrel-sandwich hybrid domain

结构域编号 domain_id	2f1mA03
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	287 — Helix Hairpins
同源超家族 H-superfamily homologous superfamily	470 — Helix hairpin bin

结构域编号 domain_id	2f1mB01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	30 — Elongation Factor Tu (Ef-tu); domain 3
同源超家族 H-superfamily homologous superfamily	170 — Efflux pump adaptor protein, beta barrel domain

结构域编号 domain_id	2f1mB02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P)
同源超家族 H-superfamily homologous superfamily	100 — RNA polymerase II/Efflux pump adaptor protein, barrel-sandwich hybrid domain

结构域编号 domain_id	2f1mB03
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	287 — Helix Hairpins
同源超家族 H-superfamily homologous superfamily	470 — Helix hairpin bin

结构域编号 domain_id	2f1mC01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	30 — Elongation Factor Tu (Ef-tu); domain 3
同源超家族 H-superfamily homologous superfamily	170 — Efflux pump adaptor protein, beta barrel domain

结构域编号 domain_id	2f1mC02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P)
同源超家族 H-superfamily homologous superfamily	100 — RNA polymerase II/Efflux pump adaptor protein, barrel-sandwich hybrid domain

结构域编号 domain_id	2f1mC03
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	287 — Helix Hairpins
同源超家族 H-superfamily homologous superfamily	470 — Helix hairpin bin

结构域编号 domain_id	2f1mD01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	30 — Elongation Factor Tu (Ef-tu); domain 3
同源超家族 H-superfamily homologous superfamily	170 — Efflux pump adaptor protein, beta barrel domain

结构域编号 domain_id	2f1mD02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	40 — Beta Barrel
拓扑 Topology topology	50 — OB fold (Dihydrolipoamide Acetyltransferase, E2P)
同源超家族 H-superfamily homologous superfamily	100 — RNA polymerase II/Efflux pump adaptor protein, barrel-sandwich hybrid domain

结构域编号 domain_id	2f1mD03
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	287 — Helix Hairpins
同源超家族 H-superfamily homologous superfamily	470 — Helix hairpin bin

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7. 引用文献 (1)

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晶胞边长 a length_a	88.788 Å
晶胞边长 b length_b	100.031 Å
晶胞边长 c length_c	332.586 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	2.710 Å
最低分辨率 resolution_low	50.000 Å
R 因子 r_factor	0.2390
R_work r_work	0.2370
R_free r_free	0.2750

描述 description	Acriflavine resistance protein A
分子量 formula_weight	30355.2 kDa
突变 mutation	F223M, L224M, L287M, L288M
来源方法 src_method	man
拷贝数 entity_count	4

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B,C,D
原子数 atom_count	7000

Conformational flexibility in the multidrug efflux system protein AcrA

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

5. 实体与聚合体信息 (2)

Entity 1 polymer

聚合体 Polymer

来源 Source

Entity 2 water

6. 折叠分类 (SCOP + CATH) 16 domains

SCOP 2.08 (4 domains)

CATH v4.4 (12 domains)

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)

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

描述 description	water
分子量 formula_weight	18.0 kDa
来源方法 src_method	nat
拷贝数 entity_count	36

fit	/app/data/saxs_computation/f1/2f1m/2f1m.fit
pddf	/app/data/pr_computation/f1/2f1m/2f1m.pr.out
profile	/app/data/saxs_computation/f1/2f1m/2f1m.dat