SAXSdb — 2b4x

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	2b4x
沉积日期 deposition_date	2005-09-27
结构标题 title	Crystal Structure of Antithrombin-III
关键词 keywords	serpin; inhibitor; coagulation; protease, BLOOD CLOTTING; BLOOD CLOTTING
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	37.61 Å
回转半径 Rg (电子) rg_electron	37.73 Å
零角强度 I(0) i0	125001000.00
分子量 molecular_weight	91168.0 kDa
排除体积 excluded_volume	114350 Å³
包络体积 envelope_volume	146380 Å³
水化壳体积 shell_volume	35134 Å³
包络直径 envelope_diameter	130.8 Å
壳层 Rg shell_rg	39.69 Å
包络 Rg envelope_rg	37.70 Å
形状 Rg shape_rg	37.73 Å
总 Rg total_rg	37.88 Å
总原子数 total_atoms	6420
残基数 n_residues	823
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	132.5 Å
Rg (实空间) rg_real	38.16 Å
Rg 误差 (实空间) rg_real_error	1.23 Å
I(0) (实空间) i0_real	1.2500e+08
I(0) 误差 (实空间) i0_real_error	2.1080e+06
Rg (倒空间) rg_reciprocal	37.83 Å
I(0) (倒空间) i0_reciprocal	125000000.0000
解质量估计 total_estimate	0.7474
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	28.4 Å
偏度 Skewness skewness	0.548
峰度 Kurtosis kurtosis	-0.558
角度范围 angular_range	— – 0.2100 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	68230000.0000
实空间数据点数 n_real_points	43
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.445; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.529; Smooth: 0.846

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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 (5)

Entity 1 polymer

描述 description	Antithrombin-III
分子量 formula_weight	48499.4 kDa
突变 mutation	Y220L, N135A
来源方法 src_method	man
拷贝数 entity_count	1

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	I
原子数 atom_count	6560

VDICTAKPRDIPMNPMCIYRSPEKKATEDEGSEQKIPEATNRRVWELSKANSRFATTFYQHLADSKNDNDNIFLSPLSISTAFAMTKLGACNDTLQQLMEVFKFDTISEKTSDQIHFFFAKLNCRLYRKAAKSSKLVSANRLFGDKSLTFNETYQDISELVYGAKLQPLDFKENAEQSRAAINKWVSNKTEGRITDVIPSEAINELTVLVLVNTILFKGLWKSKFSPENTRKELFYKADGESCSASMMYQEGKFRYRRVAEGTQVLELPFKGDDITMVLILPKPEKSLAKVEKELTPEVLQEWLDELEEMMLVVHMPRFRIEDGFSLKEQLQDMGLVDLFSPEKSKLPGIVAEGRDDLYVSDAFHKAFLEVNEEGSEAAASTAVVIAGRSLNPNRVTFKANRPFLVFIREVPLNTIIFMGRVANPCV

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	Drosophila melanogaster

Entity 2 polymer

描述 description	Antithrombin-III
分子量 formula_weight	48592.4 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	L

VDICTAKPRDIPMNPMCIYRSPEKKATEDEGSEQKIPEATNRRVWELSKANSRFATTFYQHLADSKNDNDNIFLSPLSISTAFAMTKLGACNDTLQQLMEVFKFDTISEKTSDQIHFFFAKLNCRLYRKANKSSKLVSANRLFGDKSLTFNETYQDISELVYGAKLQPLDFKENAEQSRAAINKWVSNKTEGRITDVIPSEAINELTVLVLVNTIYFKGLWKSKFSPENTRKELFYKADGESCSASMMYQEGKFRYRRVAEGTQVLELPFKGDDITMVLILPKPEKSLAKVEKELTPEVLQEWLDELEEMMLVVHMPRFRIEDGFSLKEQLQDMGLVDLFSPEKSKLPGIVAEGRDDLYVSDAFHKAFLEVNEEGSEAAASTAVVIAGRSLNPNRVTFKANRPFLVFIREVPLNTIIFMGRVANPCV

Entity 3 branched

描述 description	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
分子量 formula_weight	424.4 kDa
来源方法 src_method	man
拷贝数 entity_count	2

Entity 4 non-polymer

描述 description	2-acetamido-2-deoxy-beta-D-glucopyranose
分子量 formula_weight	221.2 kDa
来源方法 src_method	man
拷贝数 entity_count	6

Entity 5 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	140

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6. 折叠分类 (SCOP + CATH) 6 domains

SCOP 2.08 (2 domains)

结构域编号 domain_id	d2b4xi1
类 Class class	e — Multi-domain proteins (alpha and beta)
折叠类型 Fold fold	e.1 — Serpins
超家族 Superfamily superfamily	e.1.1 — Serpins
家族 Family family	e.1.1.1 — Serpins

结构域编号 domain_id	d2b4xl_
类 Class class	e — Multi-domain proteins (alpha and beta)
折叠类型 Fold fold	e.1 — Serpins
超家族 Superfamily superfamily	e.1.1 — Serpins
家族 Family family	e.1.1.1 — Serpins

CATH v4.4 (4 domains)

结构域编号 domain_id	2b4xI01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	497 — Antithrombin; Chain I, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Antithrombin, subunit I, domain 2

结构域编号 domain_id	2b4xI02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	30 — Roll
拓扑 Topology topology	39 — Alpha-1-antitrypsin; domain 1
同源超家族 H-superfamily homologous superfamily	10 — Alpha-1-antitrypsin, domain 1

结构域编号 domain_id	2b4xL01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	497 — Antithrombin; Chain I, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Antithrombin, subunit I, domain 2

结构域编号 domain_id	2b4xL02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	30 — Roll
拓扑 Topology topology	39 — Alpha-1-antitrypsin; domain 1
同源超家族 H-superfamily homologous superfamily	10 — Alpha-1-antitrypsin, domain 1

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7. 引用文献 (1)

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晶胞边长 a length_a	68.470 Å
晶胞边长 b length_b	98.670 Å
晶胞边长 c length_c	89.240 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	105.00 °
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	2.800 Å
最低分辨率 resolution_low	19.980 Å
R 因子 r_factor	0.2330
R_work r_work	0.2280
R_free r_free	0.2830

fit	/app/data/saxs_computation/b4/2b4x/2b4x.fit
pddf	/app/data/pr_computation/b4/2b4x/2b4x.pr.out
profile	/app/data/saxs_computation/b4/2b4x/2b4x.dat

Crystal Structure of Antithrombin-III

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 (5)

Entity 1 polymer

聚合体 Polymer

来源 Source

Entity 2 polymer

聚合体 Polymer

Entity 3 branched

Entity 4 non-polymer

Entity 5 water

6. 折叠分类 (SCOP + CATH) 6 domains

SCOP 2.08 (2 domains)

CATH v4.4 (4 domains)

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)