SAXSdb — 1kk7

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1kk7
沉积日期 deposition_date	2001-12-06
结构标题 title	SCALLOP MYOSIN IN THE NEAR RIGOR CONFORMATION
关键词 keywords	Near rigor, Myosin, Mechanics of MOTOR, nucleotide free, 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	47.20 Å
回转半径 Rg (电子) rg_electron	48.85 Å
零角强度 I(0) i0	206451000.00
分子量 molecular_weight	115530.0 kDa
排除体积 excluded_volume	143560 Å³
包络体积 envelope_volume	217320 Å³
水化壳体积 shell_volume	43118 Å³
包络直径 envelope_diameter	184.0 Å
壳层 Rg shell_rg	43.53 Å
包络 Rg envelope_rg	49.47 Å
形状 Rg shape_rg	48.87 Å
总 Rg total_rg	48.50 Å
总原子数 total_atoms	8137
残基数 n_residues	1101
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	174.1 Å
Rg (实空间) rg_real	48.56 Å
Rg 误差 (实空间) rg_real_error	2.65 Å
I(0) (实空间) i0_real	2.0650e+08
I(0) 误差 (实空间) i0_real_error	4.1680e+06
Rg (倒空间) rg_reciprocal	47.21 Å
I(0) (倒空间) i0_reciprocal	206100000.0000
解质量估计 total_estimate	0.6572
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	36.9 Å
偏度 Skewness skewness	0.777
峰度 Kurtosis kurtosis	-0.122
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	21590000.0000
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: 0.270; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.271; Smooth: 0.460

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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 (7)

Entity 1 polymer

描述 description	MYOSIN HEAVY CHAIN, STRIATED MUSCLE
分子量 formula_weight	95543.8 kDa
来源方法 src_method	nat
拷贝数 entity_count	1

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A
原子数 atom_count	8147

MNIDFSDPDFQYLAVDRKKLMKEQTAAFDGKKNCWVPDEKEGFASAEIQSSKGDEITVKIVADSSTRTVKKDDIQSMNPPKFEKLEDMANMTYLNEASVLYNLRSRYTSGLIYTYSGLFCIAVNPYRRLPIYTDSVIAKYRGKRKTEIPPHLFSVADNAYQNMVTDRENQSCLITGESGAGKTENTKKVIMYLAKVACAVKKKDEEASDKKEGSLEDQIIQANPVLEAYGNAKTTRNNNSSRFGKFIRIHFGPTGKIAGADIETYLLEKSRVTYQQSAERNYHIFYQICSNAIPELNDVMLVTPDSGLYSFINQGCLTVDNIDDVEEFKLCDEAFDILGFTKEEKQSMFKCTASILHMGEMKFKQRPREEQAESDGTAEAEKVAFLCGINAGDLLKALLKPKVKVGTEMVTKGQNMNQVVNSVGALAKSLYDRMFNWLVRRVNKTLDTKAKRNYYIGVLDIAGFEIFDFNSFEQLCINYTNERLQQFFNHHMFILEQEEYKKEGIAWEFIDFGMDLQMCIDLIEKPMGILSILEEECMFPKADDKSFQDKLYQNHMGKNRMFTKPGKPTRPNQGPAHFELHHYAGNVPYSITGWLEKNKDPINENVVALLGASKEPLVAELFKAPEEPAGGGKKKKGKSSAFQTISAVHRESLNKLMKNLYSTHPHFVRCIIPNELKQPGLVDAELVLHQLQCNGVLEGIRICRKGFPSRLIYSEFKQRYSILAPNAIPQGFVDGKTVSEKILAGLQMDPAEYRLGTTKVFFKAGVLGNLEEMRDERLSKIISMFQAHIRGYLIRKAYKKLQDQRIGLSVIQRNIRKWLVLRNWQWWKLYSKVKPLL

Entity 2 polymer

描述 description	MYOSIN REGULATORY LIGHT CHAIN, STRIATED ADDUCTOR MUSCLE
分子量 formula_weight	17560.9 kDa
来源方法 src_method	nat
拷贝数 entity_count	1

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	Y

ADKAASGVLTKLPQKQIQEMKEAFSMIDVDRDGFVSKEDIKAISEQLGRAPDDKELTAMLKEAPGPLNFTMFLSIFSDKLSGTDSEETIRNAFAMFDEQETKKLNIEYIKDLLENMGDNFNKDEMRMTFKEAPVEGGKFDYVKFTAMIKGSGEEEA

Entity 3 polymer

描述 description	MYOSIN ESSENTIAL LIGHT CHAIN, STRIATED ADDUCTOR MUSCLE
分子量 formula_weight	17635.6 kDa
来源方法 src_method	nat
拷贝数 entity_count	1

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	Z

PKLSQDEIDDLKDVFELFDFWDGRDGAVDAFKLGDVCRCLGINPRNEDVFAVGGTHKMGEKSLPFEEFLPAYEGLMDCEQGTFADYMEAFKTFDREGQGFISGAELRHVLTALGERLSDEDVDEIIKLTDLQEDLEGNVKYEDFVKKVMAGPYPDK

Entity 4 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	1

Entity 5 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	2

Entity 6 non-polymer

描述 description	CALCIUM ION
分子量 formula_weight	40.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 7 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	10

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6. 折叠分类 (SCOP + CATH) 11 domains

SCOP 2.08 (4 domains)

结构域编号 domain_id	d1kk7a1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.34 — SH3-like barrel
超家族 Superfamily superfamily	b.34.3 — Myosin S1 fragment, N-terminal domain
家族 Family family	b.34.3.1 — Myosin S1 fragment, N-terminal domain

结构域编号 domain_id	d1kk7a2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.37 — P-loop containing nucleoside triphosphate hydrolases
超家族 Superfamily superfamily	c.37.1 — P-loop containing nucleoside triphosphate hydrolases
家族 Family family	c.37.1.9 — Motor proteins

结构域编号 domain_id	d1kk7y_
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.39 — EF Hand-like
超家族 Superfamily superfamily	a.39.1 — EF-hand
家族 Family family	a.39.1.5 — Calmodulin-like

结构域编号 domain_id	d1kk7z_
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.39 — EF Hand-like
超家族 Superfamily superfamily	a.39.1 — EF-hand
家族 Family family	a.39.1.5 — Calmodulin-like

CATH v4.4 (7 domains)

结构域编号 domain_id	1kk7A01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	30 — Roll
拓扑 Topology topology	30 — SH3 type barrels.
同源超家族 H-superfamily homologous superfamily	360 — Myosin S1 fragment, N-terminal

结构域编号 domain_id	1kk7A02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	850 — Kinesin
同源超家族 H-superfamily homologous superfamily	10 — Kinesin motor domain

结构域编号 domain_id	1kk7A04
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	58 — Methane Monooxygenase Hydroxylase; Chain G, domain 1
同源超家族 H-superfamily homologous superfamily	530 —

结构域编号 domain_id	1kk7Y01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	238 — Recoverin; domain 1
同源超家族 H-superfamily homologous superfamily	10 — EF-hand

结构域编号 domain_id	1kk7Y02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	238 — Recoverin; domain 1
同源超家族 H-superfamily homologous superfamily	10 — EF-hand

结构域编号 domain_id	1kk7Z01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	238 — Recoverin; domain 1
同源超家族 H-superfamily homologous superfamily	10 — EF-hand

结构域编号 domain_id	1kk7Z02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	238 — Recoverin; domain 1
同源超家族 H-superfamily homologous superfamily	10 — EF-hand

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7. 引用文献 (3)

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晶胞边长 a length_a	159.849 Å
晶胞边长 b length_b	51.227 Å
晶胞边长 c length_c	84.073 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	99.48 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	2

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	3.200 Å
最低分辨率 resolution_low	48.720 Å
R 因子 r_factor	0.2630
R_work r_work	0.2590
R_free r_free	0.3130

fit	/app/data/saxs_computation/kk/1kk7/1kk7.fit
pddf	/app/data/pr_computation/kk/1kk7/1kk7.pr.out
profile	/app/data/saxs_computation/kk/1kk7/1kk7.dat

SCALLOP MYOSIN IN THE NEAR RIGOR CONFORMATION

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 (7)

Entity 1 polymer

聚合体 Polymer

Entity 2 polymer

聚合体 Polymer

Entity 3 polymer

聚合体 Polymer

Entity 4 non-polymer

Entity 5 non-polymer

Entity 6 non-polymer

Entity 7 water

6. 折叠分类 (SCOP + CATH) 11 domains

SCOP 2.08 (4 domains)

CATH v4.4 (7 domains)

7. 引用文献 (3)

8. 文件与曲线 (10)

Files (7)

Curves (3)