2fgh

ATP bound gelsolin

Method: X-RAY DIFFRACTION D_max: 170.8 Å Quality: REASONABLE

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	2fgh
沉积日期 deposition_date	2005-12-22
结构标题 title	ATP bound gelsolin
关键词 keywords	gelsolin; ATP, CONTRACTILE PROTEIN, STRUCTURAL PROTEIN; CONTRACTILE PROTEIN, STRUCTURAL 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	48.07 Å
回转半径 Rg (电子) rg_electron	48.89 Å
零角强度 I(0) i0	389569000.00
分子量 molecular_weight	160520.0 kDa
排除体积 excluded_volume	199850 Å³
包络体积 envelope_volume	274520 Å³
水化壳体积 shell_volume	51566 Å³
包络直径 envelope_diameter	178.3 Å
壳层 Rg shell_rg	46.46 Å
包络 Rg envelope_rg	48.99 Å
形状 Rg shape_rg	48.88 Å
总 Rg total_rg	48.83 Å
总原子数 total_atoms	11328
残基数 n_residues	1442
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	170.8 Å
Rg (实空间) rg_real	49.00 Å
Rg 误差 (实空间) rg_real_error	2.31 Å
I(0) (实空间) i0_real	3.8960e+08
I(0) 误差 (实空间) i0_real_error	7.6790e+06
Rg (倒空间) rg_reciprocal	48.08 Å
I(0) (倒空间) i0_reciprocal	389100000.0000
解质量估计 total_estimate	0.7198
解质量评级 solution_quality	REASONABLE a REASONABLE solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	36.2 Å
偏度 Skewness skewness	0.608
峰度 Kurtosis kurtosis	-0.405
角度范围 angular_range	— – 0.1650 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	43880000.0000
实空间数据点数 n_real_points	34
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.449; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.498; Smooth: 0.509

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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 (3)

Entity 1 polymer

描述 description	gelsolin
分子量 formula_weight	80921.9 kDa
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	11378

MVVEHPEFLKAGKEPGLQIWRVEKFDLVPVPPNLYGDFFTGDAYVILKTVQLRNGILQYDLHYWLGNECSQDESGAAAIFTVQLDDYLNGRAVQHREVQGFESATFLGYFKSGLKYKKGGVASGFKHVVPNEVVVQRLLQVKGRRVVRATEVPVSWESFNNGDCFILDLGNNIYQWCGSKSNRFERLKATQVSKGIRDNERSGRAQVSVFEEGAEPEAMLQVLGPKPTLPEATEDTVKEDAANRKLAKLYKVSNGAGPMVVSLVADENPFAQGALRSEDCFILDHGKDGKIFVWKGKQANMEERKAALKTASDFISKMDYPKQTQVSVLPEGGETPLFRQFFKNWRDPDQTEGLGLAYLSSHIAHVERVPFDAATLHTSTAMAAQHGMDDDGTGQKQIWRVEGSNKVPVDPATYGQFYGGDSYIILYNYRHGSRQGQIIYNWQGAQSTQDEVAASAILTAQLDEELGGTPVQSRVVQGKEPAHLMSLFGGKPMIVYKGGTSREGGQTAPASTRLFQVRASSSGATRAVEIIPKAGALNSNDAFVLKTPSAAYLWVGAGASEAEKTGAQELLRVLRAQPVQVAEGSEPDSFWEALGGKATYRTSPRLKDKKMDAHPPRLFACSNKIGRFVIEEVPGEFMQEDLATDDVMLLDTWDQVFVWVGKDSQDEEKTEALTSAKRYIDTDPAHRDRRTPITVVKQGFEPPSFVGWFLGWDDSYWSVDPLDRALAELAA

Entity 2 non-polymer

描述 description	ADENOSINE-5'-TRIPHOSPHATE
分子量 formula_weight	507.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 3 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	50

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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	d2fgha1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.109 — Gelsolin-like
超家族 Superfamily superfamily	d.109.1 — Actin depolymerizing proteins
家族 Family family	d.109.1.0 — automated matches

结构域编号 domain_id	d2fgha2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.109 — Gelsolin-like
超家族 Superfamily superfamily	d.109.1 — Actin depolymerizing proteins
家族 Family family	d.109.1.0 — automated matches

结构域编号 domain_id	d2fgha3
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.109 — Gelsolin-like
超家族 Superfamily superfamily	d.109.1 — Actin depolymerizing proteins
家族 Family family	d.109.1.0 — automated matches

结构域编号 domain_id	d2fgha4
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.109 — Gelsolin-like
超家族 Superfamily superfamily	d.109.1 — Actin depolymerizing proteins
家族 Family family	d.109.1.0 — automated matches

结构域编号 domain_id	d2fgha5
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.109 — Gelsolin-like
超家族 Superfamily superfamily	d.109.1 — Actin depolymerizing proteins
家族 Family family	d.109.1.0 — automated matches

结构域编号 domain_id	d2fgha6
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.109 — Gelsolin-like
超家族 Superfamily superfamily	d.109.1 — Actin depolymerizing proteins
家族 Family family	d.109.1.0 — automated matches

结构域编号 domain_id	d2fghb1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.109 — Gelsolin-like
超家族 Superfamily superfamily	d.109.1 — Actin depolymerizing proteins
家族 Family family	d.109.1.0 — automated matches

结构域编号 domain_id	d2fghb2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.109 — Gelsolin-like
超家族 Superfamily superfamily	d.109.1 — Actin depolymerizing proteins
家族 Family family	d.109.1.0 — automated matches

结构域编号 domain_id	d2fghb3
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.109 — Gelsolin-like
超家族 Superfamily superfamily	d.109.1 — Actin depolymerizing proteins
家族 Family family	d.109.1.0 — automated matches

结构域编号 domain_id	d2fghb4
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.109 — Gelsolin-like
超家族 Superfamily superfamily	d.109.1 — Actin depolymerizing proteins
家族 Family family	d.109.1.0 — automated matches

结构域编号 domain_id	d2fghb5
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.109 — Gelsolin-like
超家族 Superfamily superfamily	d.109.1 — Actin depolymerizing proteins
家族 Family family	d.109.1.0 — automated matches

结构域编号 domain_id	d2fghb6
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.109 — Gelsolin-like
超家族 Superfamily superfamily	d.109.1 — Actin depolymerizing proteins
家族 Family family	d.109.1.0 — automated matches

CATH v4.4 (12 domains)

结构域编号 domain_id	2fghA01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	20 — Severin
同源超家族 H-superfamily homologous superfamily	10 — Severin

结构域编号 domain_id	2fghA02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	20 — Severin
同源超家族 H-superfamily homologous superfamily	10 — Severin

结构域编号 domain_id	2fghA03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	20 — Severin
同源超家族 H-superfamily homologous superfamily	10 — Severin

结构域编号 domain_id	2fghA04
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	20 — Severin
同源超家族 H-superfamily homologous superfamily	10 — Severin

结构域编号 domain_id	2fghA05
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	20 — Severin
同源超家族 H-superfamily homologous superfamily	10 — Severin

结构域编号 domain_id	2fghA06
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	20 — Severin
同源超家族 H-superfamily homologous superfamily	10 — Severin

结构域编号 domain_id	2fghB01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	20 — Severin
同源超家族 H-superfamily homologous superfamily	10 — Severin

结构域编号 domain_id	2fghB02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	20 — Severin
同源超家族 H-superfamily homologous superfamily	10 — Severin

结构域编号 domain_id	2fghB03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	20 — Severin
同源超家族 H-superfamily homologous superfamily	10 — Severin

结构域编号 domain_id	2fghB04
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	20 — Severin
同源超家族 H-superfamily homologous superfamily	10 — Severin

结构域编号 domain_id	2fghB05
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	20 — Severin
同源超家族 H-superfamily homologous superfamily	10 — Severin

结构域编号 domain_id	2fghB06
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	20 — Severin
同源超家族 H-superfamily homologous superfamily	10 — Severin

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7. 引用文献 (1)

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晶胞边长 a length_a	167.344 Å
晶胞边长 b length_b	167.344 Å
晶胞边长 c length_c	149.883 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	16

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	2.800 Å
最低分辨率 resolution_low	30.000 Å
R 因子 r_factor	0.2430
R_work r_work	0.2420
R_free r_free	0.2650

fit	/app/data/saxs_computation/fg/2fgh/2fgh.fit
pddf	/app/data/pr_computation/fg/2fgh/2fgh.pr.out
profile	/app/data/saxs_computation/fg/2fgh/2fgh.dat

ATP bound gelsolin

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