2b6e

X-Ray Crystal Structure of Protein HI1161 from Haemophilus influenzae. Northeast Structural Genomics Consortium Target IR63.

Method: X-RAY DIFFRACTION D_max: 123.5 Å Quality: GOOD

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	2b6e
沉积日期 deposition_date	2005-10-01
结构标题 title	X-Ray Crystal Structure of Protein HI1161 from Haemophilus influenzae. Northeast Structural Genomics Consortium Target IR63.
关键词 keywords	;ir63, NESG, P45083, Structural Genomics, PSI, Protein Structure Initiative, Northeast Structural Genomics Consortium, UNKNOWN FUNCTION ;; STRUCTURAL GENOMICS, UNKNOWN FUNCTION
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	39.21 Å
回转半径 Rg (电子) rg_electron	39.01 Å
零角强度 I(0) i0	237287000.00
分子量 molecular_weight	122840.0 kDa
排除体积 excluded_volume	152580 Å³
包络体积 envelope_volume	200030 Å³
水化壳体积 shell_volume	43000 Å³
包络直径 envelope_diameter	123.4 Å
壳层 Rg shell_rg	44.25 Å
包络 Rg envelope_rg	38.34 Å
形状 Rg shape_rg	39.00 Å
总 Rg total_rg	39.33 Å
总原子数 total_atoms	8525
残基数 n_residues	1087
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	123.5 Å
Rg (实空间) rg_real	39.41 Å
Rg 误差 (实空间) rg_real_error	1.12 Å
I(0) (实空间) i0_real	2.3730e+08
I(0) 误差 (实空间) i0_real_error	4.4670e+06
Rg (倒空间) rg_reciprocal	39.30 Å
I(0) (倒空间) i0_reciprocal	237300000.0000
解质量估计 total_estimate	0.7751
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	30.9 Å
偏度 Skewness skewness	0.286
峰度 Kurtosis kurtosis	-0.904
角度范围 angular_range	— – 0.2000 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	65980000.0000
实空间数据点数 n_real_points	41
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.744; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.841; 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 (3)

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6. 折叠分类 (SCOP + CATH) 19 domains

SCOP 2.08 (11 domains)

结构域编号 domain_id	d2b6ea_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.38 — Thioesterase/thiol ester dehydrase-isomerase
超家族 Superfamily superfamily	d.38.1 — Thioesterase/thiol ester dehydrase-isomerase
家族 Family family	d.38.1.5 — PaaI/YdiI-like

结构域编号 domain_id	d2b6eb2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.38 — Thioesterase/thiol ester dehydrase-isomerase
超家族 Superfamily superfamily	d.38.1 — Thioesterase/thiol ester dehydrase-isomerase
家族 Family family	d.38.1.5 — PaaI/YdiI-like

结构域编号 domain_id	d2b6eb3
类 Class class	l — Artifacts
折叠类型 Fold fold	l.1 — Tags
超家族 Superfamily superfamily	l.1.1 — Tags
家族 Family family	l.1.1.1 — Tags

结构域编号 domain_id	d2b6ec2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.38 — Thioesterase/thiol ester dehydrase-isomerase
超家族 Superfamily superfamily	d.38.1 — Thioesterase/thiol ester dehydrase-isomerase
家族 Family family	d.38.1.5 — PaaI/YdiI-like

结构域编号 domain_id	d2b6ec3
类 Class class	l — Artifacts
折叠类型 Fold fold	l.1 — Tags
超家族 Superfamily superfamily	l.1.1 — Tags
家族 Family family	l.1.1.1 — Tags

结构域编号 domain_id	d2b6ed2
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.38 — Thioesterase/thiol ester dehydrase-isomerase
超家族 Superfamily superfamily	d.38.1 — Thioesterase/thiol ester dehydrase-isomerase
家族 Family family	d.38.1.5 — PaaI/YdiI-like

结构域编号 domain_id	d2b6ed3
类 Class class	l — Artifacts
折叠类型 Fold fold	l.1 — Tags
超家族 Superfamily superfamily	l.1.1 — Tags
家族 Family family	l.1.1.1 — Tags

结构域编号 domain_id	d2b6ee_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.38 — Thioesterase/thiol ester dehydrase-isomerase
超家族 Superfamily superfamily	d.38.1 — Thioesterase/thiol ester dehydrase-isomerase
家族 Family family	d.38.1.5 — PaaI/YdiI-like

结构域编号 domain_id	d2b6ef_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.38 — Thioesterase/thiol ester dehydrase-isomerase
超家族 Superfamily superfamily	d.38.1 — Thioesterase/thiol ester dehydrase-isomerase
家族 Family family	d.38.1.5 — PaaI/YdiI-like

结构域编号 domain_id	d2b6eg_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.38 — Thioesterase/thiol ester dehydrase-isomerase
超家族 Superfamily superfamily	d.38.1 — Thioesterase/thiol ester dehydrase-isomerase
家族 Family family	d.38.1.5 — PaaI/YdiI-like

结构域编号 domain_id	d2b6eh_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.38 — Thioesterase/thiol ester dehydrase-isomerase
超家族 Superfamily superfamily	d.38.1 — Thioesterase/thiol ester dehydrase-isomerase
家族 Family family	d.38.1.5 — PaaI/YdiI-like

CATH v4.4 (8 domains)

结构域编号 domain_id	2b6eA00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	129 — Thiol Ester Dehydrase; Chain A
同源超家族 H-superfamily homologous superfamily	10 — Hotdog Thioesterase

结构域编号 domain_id	2b6eB00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	129 — Thiol Ester Dehydrase; Chain A
同源超家族 H-superfamily homologous superfamily	10 — Hotdog Thioesterase

结构域编号 domain_id	2b6eC00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	129 — Thiol Ester Dehydrase; Chain A
同源超家族 H-superfamily homologous superfamily	10 — Hotdog Thioesterase

结构域编号 domain_id	2b6eD00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	129 — Thiol Ester Dehydrase; Chain A
同源超家族 H-superfamily homologous superfamily	10 — Hotdog Thioesterase

结构域编号 domain_id	2b6eE00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	129 — Thiol Ester Dehydrase; Chain A
同源超家族 H-superfamily homologous superfamily	10 — Hotdog Thioesterase

结构域编号 domain_id	2b6eF00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	129 — Thiol Ester Dehydrase; Chain A
同源超家族 H-superfamily homologous superfamily	10 — Hotdog Thioesterase

结构域编号 domain_id	2b6eG00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	129 — Thiol Ester Dehydrase; Chain A
同源超家族 H-superfamily homologous superfamily	10 — Hotdog Thioesterase

结构域编号 domain_id	2b6eH00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	10 — Roll
拓扑 Topology topology	129 — Thiol Ester Dehydrase; Chain A
同源超家族 H-superfamily homologous superfamily	10 — Hotdog Thioesterase

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7. 引用文献 (1)

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晶胞边长 a length_a	60.651 Å
晶胞边长 b length_b	102.878 Å
晶胞边长 c length_c	101.364 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	98.36 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	16

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	1.900 Å
最低分辨率 resolution_low	29.970 Å
R 因子 r_factor	0.1910
R_work r_work	0.1910
R_free r_free	0.2200

描述 description	Hypothetical UPF0152 protein HI1161
分子量 formula_weight	16279.2 kDa
来源方法 src_method	nat
拷贝数 entity_count	8

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B,C,D,E,F,G,H
原子数 atom_count	9023

X-Ray Crystal Structure of Protein HI1161 from Haemophilus influenzae. Northeast Structural Genomics Consortium Target IR63.

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 (3)

Entity 1 polymer

聚合体 Polymer

Entity 2 non-polymer

Entity 3 water

6. 折叠分类 (SCOP + CATH) 19 domains

SCOP 2.08 (11 domains)

CATH v4.4 (8 domains)

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)

描述 description	ACETIC ACID
分子量 formula_weight	60.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	8

描述 description	water
分子量 formula_weight	18.0 kDa
来源方法 src_method	nat
拷贝数 entity_count	498

fit	/app/data/saxs_computation/b6/2b6e/2b6e.fit
pddf	/app/data/pr_computation/b6/2b6e/2b6e.pr.out
profile	/app/data/saxs_computation/b6/2b6e/2b6e.dat