SAXSdb — 1hak

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1hak
沉积日期 deposition_date	1997-12-10
结构标题 title	CRYSTAL STRUCTURE OF RECOMBINANT HUMAN PLACENTAL ANNEXIN V COMPLEXED WITH K-201 AS A CALCIUM CHANNEL ACTIVITY INHIBITOR
关键词 keywords	;ANNEXIN V, LIPOCORTIN V, ENDONEXIN II, PLACENTA ANTICOAGULANT PROTEIN-I, 35KDA CALELECTRIN, INHIBITOR OF BLOOD COAGULATION, CALCIUM/PHOSPHOLIPID-BINDING, CALCIUM-PHOSPHOLIPID-BINDING complex ;; CALCIUM/PHOSPHOLIPID-BINDING
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	29.09 Å
回转半径 Rg (电子) rg_electron	28.02 Å
零角强度 I(0) i0	83699500.00
分子量 molecular_weight	72292.0 kDa
排除体积 excluded_volume	90810 Å³
包络体积 envelope_volume	115240 Å³
水化壳体积 shell_volume	33977 Å³
包络直径 envelope_diameter	98.6 Å
壳层 Rg shell_rg	35.61 Å
包络 Rg envelope_rg	27.66 Å
形状 Rg shape_rg	28.02 Å
总 Rg total_rg	28.80 Å
总原子数 total_atoms	5086
残基数 n_residues	636
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	91.6 Å
Rg (实空间) rg_real	28.98 Å
Rg 误差 (实空间) rg_real_error	0.60 Å
I(0) (实空间) i0_real	8.3700e+07
I(0) 误差 (实空间) i0_real_error	1.2780e+06
Rg (倒空间) rg_reciprocal	29.03 Å
I(0) (倒空间) i0_reciprocal	83700000.0000
解质量估计 total_estimate	0.9080
解质量评级 solution_quality	EXCELLENT a EXCELLENT solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	36.6 Å
偏度 Skewness skewness	0.147
峰度 Kurtosis kurtosis	-0.561
角度范围 angular_range	— – 0.2750 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	18690000.0000
实空间数据点数 n_real_points	56
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.937; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.988

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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	ANNEXIN V
分子量 formula_weight	35980.7 kDa
来源方法 src_method	man
拷贝数 entity_count	2

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	B,A
原子数 atom_count	5195

MAQVLRGTVTDFPGFDERADAETLRKAMKGLGTDEESILTLLTSRSNAQRQEISAAFKTLFGRDLLDDLKSELTGKFEKLIVALMKPSRLYDAYELKHALKGAGTNEKVLTEIIASRTPEELRAIKQVYEEEYGSSLEDDVVGDTSGYYQRMLVVLLQANRDPDAGIDEAQVEQDAQALFQAGELKWGTDEEKFITIFGTRSVSHLRKVFDKYMTISGFQIEETIDRETSGNLEQLLLAVVKSIRSIPAYLAETLYYAMKGAGTDDHTLIRVMVSRSEIDLFNIRKEFRKNFATSLYSMIKGDTSGDYKKALLLLCGEDD

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	human
NCBI 分类编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Escherichia coli

Entity 2 non-polymer

描述 description	4-[3-{1-(4-BENZYL)PIPERODINYL}PROPIONYL]-7-METHOXY-2,3,4,5-TERTRAHYDRO-1,4-BENZOTHIAZEPINE
分子量 formula_weight	424.6 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	109

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6. 折叠分类 (SCOP + CATH) 10 domains

SCOP 2.08 (2 domains)

结构域编号 domain_id	d1haka_
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.65 — Annexin
超家族 Superfamily superfamily	a.65.1 — Annexin
家族 Family family	a.65.1.1 — Annexin

结构域编号 domain_id	d1hakb_
类 Class class	a — All alpha proteins
折叠类型 Fold fold	a.65 — Annexin
超家族 Superfamily superfamily	a.65.1 — Annexin
家族 Family family	a.65.1.1 — Annexin

CATH v4.4 (8 domains)

结构域编号 domain_id	1hakA01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	220 — Annexin V; domain 1
同源超家族 H-superfamily homologous superfamily	10 — Annexin

结构域编号 domain_id	1hakA02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	220 — Annexin V; domain 1
同源超家族 H-superfamily homologous superfamily	10 — Annexin

结构域编号 domain_id	1hakA03
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	220 — Annexin V; domain 1
同源超家族 H-superfamily homologous superfamily	10 — Annexin

结构域编号 domain_id	1hakA04
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	220 — Annexin V; domain 1
同源超家族 H-superfamily homologous superfamily	10 — Annexin

结构域编号 domain_id	1hakB01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	220 — Annexin V; domain 1
同源超家族 H-superfamily homologous superfamily	10 — Annexin

结构域编号 domain_id	1hakB02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	220 — Annexin V; domain 1
同源超家族 H-superfamily homologous superfamily	10 — Annexin

结构域编号 domain_id	1hakB03
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	220 — Annexin V; domain 1
同源超家族 H-superfamily homologous superfamily	10 — Annexin

结构域编号 domain_id	1hakB04
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	220 — Annexin V; domain 1
同源超家族 H-superfamily homologous superfamily	10 — Annexin

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7. 引用文献 (4)

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晶胞边长 a length_a	99.300 Å
晶胞边长 b length_b	99.300 Å
晶胞边长 c length_c	130.500 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	120.00 °
晶胞分子数 Z z_pdb	12

空间群 space_group	P 63
空间群编号 int_tables_number	173
晶系 crystal_system	—

分辨率 resolution	3.000 Å
最低分辨率 resolution_low	20.000 Å
R 因子 r_factor	0.2060
R_work r_work	0.2060
R_free r_free	0.3310

fit	/app/data/saxs_computation/ha/1hak/1hak.fit
pddf	/app/data/pr_computation/ha/1hak/1hak.pr.out
profile	/app/data/saxs_computation/ha/1hak/1hak.dat

CRYSTAL STRUCTURE OF RECOMBINANT HUMAN PLACENTAL ANNEXIN V COMPLEXED WITH K-201 AS A CALCIUM CHANNEL ACTIVITY INHIBITOR

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