;Structure of Phosphopantetheine adenylyltransferase (PPAT) from Enterobacter spp. with the expression tag bound in the substrate binding site of a neighbouring molecule at 2.20 A resolution. ;

条目编号 entry_id	9kpy
沉积日期 deposition_date	2024-11-24
结构标题 title	;Structure of Phosphopantetheine adenylyltransferase (PPAT) from Enterobacter spp. with the expression tag bound in the substrate binding site of a neighbouring molecule at 2.20 A resolution. ;
关键词 keywords	coaD, PPAT, TRANSFERASE, COENZYME A biosynthesis, EXPRESSION TAG; TRANSFERASE
实验方法 method	X-RAY DIFFRACTION

回转半径 Rg (Guinier) rg_guinier	36.30 Å
回转半径 Rg (电子) rg_electron	35.90 Å
零角强度 I(0) i0	192685000.00
分子量 molecular_weight	111450.0 kDa
排除体积 excluded_volume	139390 ų
包络体积 envelope_volume	187870 ų
水化壳体积 shell_volume	44180 ų
包络直径 envelope_diameter	124.7 Å
壳层 Rg shell_rg	41.92 Å
包络 Rg envelope_rg	35.41 Å
形状 Rg shape_rg	35.90 Å
总 Rg total_rg	36.31 Å
总原子数 total_atoms	7790
残基数 n_residues	989
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/ų
壳层衬度 contrast_shell	0.0300 e/ų
CRYSOL 版本 crysol_version	4.1.3

最大尺寸 Dmax dmax	117.1 Å
Rg (实空间) rg_real	36.33 Å
Rg 误差 (实空间) rg_real_error	0.94 Å
I(0) (实空间) i0_real	1.9270e+08
I(0) 误差 (实空间) i0_real_error	3.2460e+06
Rg (倒空间) rg_reciprocal	36.31 Å
I(0) (倒空间) i0_reciprocal	192700000.0000
解质量估计 total_estimate	0.8907
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	114.4 Å
偏度 Skewness skewness	0.304
峰度 Kurtosis kurtosis	-0.506
角度范围 angular_range	— – 0.2200 Å−1
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	43630000.0000
实空间数据点数 n_real_points	45
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.936; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.976; Smooth: 0.792

晶胞参数 Unit Cell

晶胞边长 a length_a	137.966 Å
晶胞边长 b length_b	78.659 Å
晶胞边长 c length_c	107.027 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	93.12 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	24

对称性 Symmetry

空间群 space_group	C 1 2 1
空间群编号 int_tables_number	5
晶系 crystal_system	—

精修参数 Refinement

分辨率 resolution	2.200 Å
最低分辨率 resolution_low	41.581 Å
R 因子 r_factor	—
R_work r_work	0.2070
R_free r_free	0.2670

衍射实验 Diffraction

实验温度 temperature

100.0 K

Files (7)

• pr_distribution /app/data/pr_computation/kp/9kpy/pr_distribution.json
• pr_output /app/data/pr_computation/kp/9kpy/9kpy.pr.out
• pr_plot /app/data/visualization/pr_computation/kp/9kpy/9kpy_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/kp/9kpy/9kpy.dat
• saxs_fit /app/data/saxs_computation/kp/9kpy/9kpy.fit
• saxs_log /app/data/saxs_computation/kp/9kpy/9kpy.log
• saxs_plot /app/data/visualization/saxs_computation/kp/9kpy/9kpy_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/kp/9kpy/9kpy.fit
pddf	/app/data/pr_computation/kp/9kpy/9kpy.pr.out
profile	/app/data/saxs_computation/kp/9kpy/9kpy.dat