2ar8

The structure of tryptophan 7-halogenase (PrnA)suggests a mechanism for regioselective chlorination

Method: X-RAY DIFFRACTION D_max: 79.1 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

▼

1. 结构基本信息 1. Structure Basics

条目编号 entry_id	2ar8
沉积日期 deposition_date	2005-08-19
结构标题 title	The structure of tryptophan 7-halogenase (PrnA)suggests a mechanism for regioselective chlorination
关键词 keywords	;tryptophan 7-halogenase, flavin-dependent halogenase, helical bundle, sandwiched sheets, Structural Genomics, Scottish Structural Proteomics Facility, SSPF, BIOSYNTHETIC PROTEIN ;; BIOSYNTHETIC PROTEIN
实验方法 method	X-RAY DIFFRACTION

▼

2. SAXS 参数 (CRYSOL 理论计算) 2. SAXS Parameters (CRYSOL)

回转半径 Rg (Guinier) rg_guinier	24.53 Å
回转半径 Rg (电子) rg_electron	23.25 Å
零角强度 I(0) i0	59863100.00
分子量 molecular_weight	59989.0 kDa
排除体积 excluded_volume	74765 Å³
包络体积 envelope_volume	85031 Å³
水化壳体积 shell_volume	29734 Å³
包络直径 envelope_diameter	81.0 Å
壳层 Rg shell_rg	31.28 Å
包络 Rg envelope_rg	23.70 Å
形状 Rg shape_rg	23.22 Å
总 Rg total_rg	24.21 Å
总原子数 total_atoms	4232
残基数 n_residues	517
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

▼

3. P(r) 距离分布 (GNOM 反演) 3. P(r) Analysis (GNOM)

最大尺寸 Dmax dmax	79.1 Å
Rg (实空间) rg_real	24.43 Å
Rg 误差 (实空间) rg_real_error	0.45 Å
I(0) (实空间) i0_real	5.9860e+07
I(0) 误差 (实空间) i0_real_error	8.4840e+05
Rg (倒空间) rg_reciprocal	24.45 Å
I(0) (倒空间) i0_reciprocal	59860000.0000
解质量估计 total_estimate	0.8909
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	1
主峰位置 r_peak_primary	77.9 Å
偏度 Skewness skewness	0.276
峰度 Kurtosis kurtosis	-0.314
角度范围 angular_range	— – 0.3250 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	15600000.0000
实空间数据点数 n_real_points	64
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.869; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.972

▶

4. 晶体学与实验 4. Crystallography & Experiment

▶

5. 实体与聚合体信息 (5)

Entity 1 polymer

描述 description	tryptophan halogenase PrnA
分子量 formula_weight	61146.1 kDa
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	A
原子数 atom_count	4458

MNKPIKNIVIVGGGTAGWMAASYLVRALQQQANITLIESAAIPRIGVGEATIPSLQKVFFDFLGIPEREWMPQVNGAFKAAIKFVNWRKSPDPSRDDHFYHLFGNVPNCDGVPLTHYWLRKREQGFQQPMEYACYPQPGALDGKLAPCLSDGTRQMSHAWHFDAHLVADFLKRWAVERGVNRVVDEVVDVRLNNRGYISNLLTKEGRTLEADLFIDCSGMRGLLINQALKEPFIDMSDYLLCDSAVASAVPNDDARDGVEPYTSSIAMNSGWTWKIPMLGRFGSGYVFSSHFTSRDQATADFLKLWGLSDNQPLNQIKFRVGRNKRAWVNNCVSIGLSSCFLEPLESTGIYFIYAALYQLVKHFPDTSFDPRLSDAFNAEIVHMFDDCRDFVQAHYFTTSRDDTPFWLANRHDLRLSDAIKEKVQRYKAGLPLTTTSFDDSTYYETFDYEFKNFWLNGNYYCIFAGLGMLPDRSLPLLQHRPESIEKAEAMFASIRREAERLRTSLPTNYDYLRSLRDGDAGLSRGQRGPKLAAQESL

来源 Source

来源生物 organism	Pseudomonas fluorescens
NCBI 分类编号 ncbi_taxonomy_id	294
宿主生物 host_organism	Pseudomonas fluorescens

Entity 2 non-polymer

描述 description	CHLORIDE ION
分子量 formula_weight	35.5 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 3 non-polymer

描述 description	7-CHLOROTRYPTOPHAN
分子量 formula_weight	238.7 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 4 non-polymer

描述 description	FLAVIN-ADENINE DINUCLEOTIDE
分子量 formula_weight	785.5 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

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	226

▼

6. 折叠分类 (SCOP + CATH) 1 domains

CATH v4.4 (1 domains)

结构域编号 domain_id	2ar8A00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	50 — 3-Layer(bba) Sandwich
拓扑 Topology topology	50 — FAD/NAD(P)-binding domain
同源超家族 H-superfamily homologous superfamily	60 — FAD/NAD(P)-binding domain

▶

7. 引用文献 (2)

▶

晶胞边长 a length_a	67.128 Å
晶胞边长 b length_b	67.128 Å
晶胞边长 c length_c	275.702 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	90.00 °
晶胞分子数 Z z_pdb	8

空间群 space_group	P 43 21 2
空间群编号 int_tables_number	96
晶系 crystal_system	—

分辨率 resolution	2.200 Å
最低分辨率 resolution_low	54.400 Å
R 因子 r_factor	0.1730
R_work r_work	0.1720
R_free r_free	0.2170

fit	/app/data/saxs_computation/ar/2ar8/2ar8.fit
pddf	/app/data/pr_computation/ar/2ar8/2ar8.pr.out
profile	/app/data/saxs_computation/ar/2ar8/2ar8.dat