1nkn

VISUALIZING AN UNSTABLE COILED COIL: THE CRYSTAL STRUCTURE OF AN N-TERMINAL SEGMENT OF THE SCALLOP MYOSIN ROD

Method: X-RAY DIFFRACTION D_max: 104.3 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	1nkn
沉积日期 deposition_date	2003-01-03
结构标题 title	VISUALIZING AN UNSTABLE COILED COIL: THE CRYSTAL STRUCTURE OF AN N-TERMINAL SEGMENT OF THE SCALLOP MYOSIN ROD
关键词 keywords	alpha helix, coiled coil, CONTRACTILE PROTEIN; CONTRACTILE 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	40.84 Å
回转半径 Rg (电子) rg_electron	43.05 Å
零角强度 I(0) i0	21267000.00
分子量 molecular_weight	35753.0 kDa
排除体积 excluded_volume	44787 Å³
包络体积 envelope_volume	66710 Å³
水化壳体积 shell_volume	18120 Å³
包络直径 envelope_diameter	171.1 Å
壳层 Rg shell_rg	32.04 Å
包络 Rg envelope_rg	45.26 Å
形状 Rg shape_rg	42.98 Å
总 Rg total_rg	42.39 Å
总原子数 total_atoms	2495
残基数 n_residues	301
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	104.3 Å
Rg (实空间) rg_real	35.89 Å
Rg 误差 (实空间) rg_real_error	0.34 Å
I(0) (实空间) i0_real	2.0050e+07
I(0) 误差 (实空间) i0_real_error	2.8450e+05
Rg (倒空间) rg_reciprocal	40.85 Å
I(0) (倒空间) i0_reciprocal	21240000.0000
解质量估计 total_estimate	0.6016
解质量评级 solution_quality	REASONABLE a REASONABLE solution
P(r) 峰数 n_peaks	1
主峰位置 r_peak_primary	24.1 Å
偏度 Skewness skewness	0.388
峰度 Kurtosis kurtosis	-0.849
角度范围 angular_range	— – 0.1950 Å⁻¹
当前正则化参数 α current_alpha	0.7147
最高正则化参数 α highest_alpha	637900.0000
实空间数据点数 n_real_points	40
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.010; Oscil: 0.846; Stabil: 0.982; Sysdev: 0.000; Positv: 1.000; Valcen: 0.363; 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 (2)

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6. 折叠分类 (SCOP + CATH) 8 domains

SCOP 2.08 (4 domains)

结构域编号 domain_id	d1nkna_
类 Class class	h — Coiled coil proteins
折叠类型 Fold fold	h.1 — Parallel coiled-coil
超家族 Superfamily superfamily	h.1.26 — Myosin rod fragments
家族 Family family	h.1.26.1 — Myosin rod fragments

结构域编号 domain_id	d1nknb_
类 Class class	h — Coiled coil proteins
折叠类型 Fold fold	h.1 — Parallel coiled-coil
超家族 Superfamily superfamily	h.1.26 — Myosin rod fragments
家族 Family family	h.1.26.1 — Myosin rod fragments

结构域编号 domain_id	d1nknc_
类 Class class	h — Coiled coil proteins
折叠类型 Fold fold	h.1 — Parallel coiled-coil
超家族 Superfamily superfamily	h.1.26 — Myosin rod fragments
家族 Family family	h.1.26.1 — Myosin rod fragments

结构域编号 domain_id	d1nknd_
类 Class class	h — Coiled coil proteins
折叠类型 Fold fold	h.1 — Parallel coiled-coil
超家族 Superfamily superfamily	h.1.26 — Myosin rod fragments
家族 Family family	h.1.26.1 — Myosin rod fragments

CATH v4.4 (4 domains)

结构域编号 domain_id	1nknA00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	5 — Single alpha-helices involved in coiled-coils or other helix-helix interfaces
同源超家族 H-superfamily homologous superfamily	340 —

结构域编号 domain_id	1nknB00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	5 — Single alpha-helices involved in coiled-coils or other helix-helix interfaces
同源超家族 H-superfamily homologous superfamily	340 —

结构域编号 domain_id	1nknC00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	5 — Single alpha-helices involved in coiled-coils or other helix-helix interfaces
同源超家族 H-superfamily homologous superfamily	340 —

结构域编号 domain_id	1nknD00
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	5 — Single alpha-helices involved in coiled-coils or other helix-helix interfaces
同源超家族 H-superfamily homologous superfamily	340 —

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7. 引用文献 (1)

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晶胞边长 a length_a	54.034 Å
晶胞边长 b length_b	73.303 Å
晶胞边长 c length_c	102.975 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 21 21 21
空间群编号 int_tables_number	19
晶系 crystal_system	—

分辨率 resolution	2.500 Å
最低分辨率 resolution_low	40.000 Å
R 因子 r_factor	0.2467
R_work r_work	0.2435
R_free r_free	0.2893

描述 description	S2N51-GCN4
分子量 formula_weight	10559.2 kDa
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	2577

VISUALIZING AN UNSTABLE COILED COIL: THE CRYSTAL STRUCTURE OF AN N-TERMINAL SEGMENT OF THE SCALLOP MYOSIN ROD

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 (2)

Entity 1 polymer

聚合体 Polymer

来源 Source

Entity 2 water

6. 折叠分类 (SCOP + CATH) 8 domains

SCOP 2.08 (4 domains)

CATH v4.4 (4 domains)

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)

来源生物 organism	Argopecten irradians, Saccharomyces cerevisiae
通用名 common_name	;, baker's yeast ;
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	82

fit	/app/data/saxs_computation/nk/1nkn/1nkn.fit
pddf	/app/data/pr_computation/nk/1nkn/1nkn.pr.out
profile	/app/data/saxs_computation/nk/1nkn/1nkn.dat