1jx1

Chalcone Isomerase--T48A mutant

Method: X-RAY DIFFRACTION D_max: 123.8 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	1jx1
沉积日期 deposition_date	2001-09-05
结构标题 title	Chalcone Isomerase--T48A mutant
关键词 keywords	open-faced beta sandwich, unique fold, ISOMERASE; ISOMERASE
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	39.97 Å
回转半径 Rg (电子) rg_electron	39.37 Å
零角强度 I(0) i0	270936000.00
分子量 molecular_weight	138180.0 kDa
排除体积 excluded_volume	174900 Å³
包络体积 envelope_volume	243580 Å³
水化壳体积 shell_volume	52078 Å³
包络直径 envelope_diameter	131.6 Å
壳层 Rg shell_rg	45.10 Å
包络 Rg envelope_rg	37.83 Å
形状 Rg shape_rg	39.37 Å
总 Rg total_rg	39.75 Å
总原子数 total_atoms	9737
残基数 n_residues	1281
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	123.8 Å
Rg (实空间) rg_real	39.80 Å
Rg 误差 (实空间) rg_real_error	1.04 Å
I(0) (实空间) i0_real	2.7090e+08
I(0) 误差 (实空间) i0_real_error	4.6170e+06
Rg (倒空间) rg_reciprocal	39.97 Å
I(0) (倒空间) i0_reciprocal	271000000.0000
解质量估计 total_estimate	0.8821
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	55.7 Å
偏度 Skewness skewness	0.037
峰度 Kurtosis kurtosis	-0.475
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	40310000.0000
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: 0.858; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.995; Smooth: 0.896

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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 (4)

Entity 1 polymer

描述 description	CHALCONE--FLAVONONE ISOMERASE 1
分子量 formula_weight	23821.2 kDa
EC 编号 ec_number	5.5.1.6
突变 mutation	T48A
来源方法 src_method	man
拷贝数 entity_count	6

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B,C,D,E,F
原子数 atom_count	10255

MAASITAITVENLEYPAVVTSPVTGKSYFLGGAGERGLTIEGNFIKFAAIGVYLEDIAVASLAAKWKGKSSEELLETLDFYRDIISGPFEKLIRGSKIRELSGPEYSRKVMENCVAHLKSVGTYGDAEAEAMQKFAEAFKPVNFPPGASVFYRQSPDGILGLSFSPDTSIPEKEAALIENKAVSSAVLETMIGEHAVSPDLKRCLAARLPALLNEGAFKIGN

来源 Source

来源生物 organism	Medicago sativa
NCBI 分类编号 ncbi_taxonomy_id	3879
宿主生物 host_organism	Escherichia coli BL21(DE3)

Entity 2 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	3

Entity 3 non-polymer

描述 description	7-HYDROXY-2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE
分子量 formula_weight	256.3 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 4 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	518

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6. 折叠分类 (SCOP + CATH) 18 domains

SCOP 2.08 (6 domains)

结构域编号 domain_id	d1jx1a_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.36 — Chalcone isomerase
超家族 Superfamily superfamily	d.36.1 — Chalcone isomerase
家族 Family family	d.36.1.1 — Chalcone isomerase

结构域编号 domain_id	d1jx1b_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.36 — Chalcone isomerase
超家族 Superfamily superfamily	d.36.1 — Chalcone isomerase
家族 Family family	d.36.1.1 — Chalcone isomerase

结构域编号 domain_id	d1jx1c_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.36 — Chalcone isomerase
超家族 Superfamily superfamily	d.36.1 — Chalcone isomerase
家族 Family family	d.36.1.1 — Chalcone isomerase

结构域编号 domain_id	d1jx1d_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.36 — Chalcone isomerase
超家族 Superfamily superfamily	d.36.1 — Chalcone isomerase
家族 Family family	d.36.1.1 — Chalcone isomerase

结构域编号 domain_id	d1jx1e_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.36 — Chalcone isomerase
超家族 Superfamily superfamily	d.36.1 — Chalcone isomerase
家族 Family family	d.36.1.1 — Chalcone isomerase

结构域编号 domain_id	d1jx1f_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.36 — Chalcone isomerase
超家族 Superfamily superfamily	d.36.1 — Chalcone isomerase
家族 Family family	d.36.1.1 — Chalcone isomerase

CATH v4.4 (12 domains)

结构域编号 domain_id	1jx1A01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	890 — 10k-s Protein, Hypothetical Protein A; Chain A
同源超家族 H-superfamily homologous superfamily	20 —

结构域编号 domain_id	1jx1A02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	50 — 3-Layer(bba) Sandwich
拓扑 Topology topology	70 — Chalcone isomerase
同源超家族 H-superfamily homologous superfamily	10 —

结构域编号 domain_id	1jx1B01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	890 — 10k-s Protein, Hypothetical Protein A; Chain A
同源超家族 H-superfamily homologous superfamily	20 —

结构域编号 domain_id	1jx1B02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	50 — 3-Layer(bba) Sandwich
拓扑 Topology topology	70 — Chalcone isomerase
同源超家族 H-superfamily homologous superfamily	10 —

结构域编号 domain_id	1jx1C01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	890 — 10k-s Protein, Hypothetical Protein A; Chain A
同源超家族 H-superfamily homologous superfamily	20 —

结构域编号 domain_id	1jx1C02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	50 — 3-Layer(bba) Sandwich
拓扑 Topology topology	70 — Chalcone isomerase
同源超家族 H-superfamily homologous superfamily	10 —

结构域编号 domain_id	1jx1D01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	890 — 10k-s Protein, Hypothetical Protein A; Chain A
同源超家族 H-superfamily homologous superfamily	20 —

结构域编号 domain_id	1jx1D02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	50 — 3-Layer(bba) Sandwich
拓扑 Topology topology	70 — Chalcone isomerase
同源超家族 H-superfamily homologous superfamily	10 —

结构域编号 domain_id	1jx1E01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	890 — 10k-s Protein, Hypothetical Protein A; Chain A
同源超家族 H-superfamily homologous superfamily	20 —

结构域编号 domain_id	1jx1E02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	50 — 3-Layer(bba) Sandwich
拓扑 Topology topology	70 — Chalcone isomerase
同源超家族 H-superfamily homologous superfamily	10 —

结构域编号 domain_id	1jx1F01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	890 — 10k-s Protein, Hypothetical Protein A; Chain A
同源超家族 H-superfamily homologous superfamily	20 —

结构域编号 domain_id	1jx1F02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	50 — 3-Layer(bba) Sandwich
拓扑 Topology topology	70 — Chalcone isomerase
同源超家族 H-superfamily homologous superfamily	10 —

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7. 引用文献 (2)

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晶胞边长 a length_a	90.940 Å
晶胞边长 b length_b	90.940 Å
晶胞边长 c length_c	349.990 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	36

空间群 space_group	P 65
空间群编号 int_tables_number	170
晶系 crystal_system	—

分辨率 resolution	2.300 Å
最低分辨率 resolution_low	78.760 Å
R 因子 r_factor	—
R_work r_work	0.2300
R_free r_free	0.2870

fit	/app/data/saxs_computation/jx/1jx1/1jx1.fit
pddf	/app/data/pr_computation/jx/1jx1/1jx1.pr.out
profile	/app/data/saxs_computation/jx/1jx1/1jx1.dat