Crystal structure of 14-3-3 sigma in complex with Tau pS214 peptide and covalent stabilizer JS18

条目编号 entry_id	9fvi
沉积日期 deposition_date	2024-06-27
最后修订 last_revision	2025-07-09
结构标题 title	Crystal structure of 14-3-3 sigma in complex with Tau pS214 peptide and covalent stabilizer JS18
关键词 keywords	14-3-3, tau, protein-protein interaction, covalent stabilization, PROTEIN BINDING; PROTEIN BINDING
实验方法 method	X-RAY DIFFRACTION

回转半径 Rg (Guinier) rg_guinier	19.42 Å
回转半径 Rg (电子) rg_electron	18.55 Å
零角强度 I(0) i0	25269400.00
分子量 molecular_weight	25220.0 kDa
排除体积 excluded_volume	24103 ų
包络体积 envelope_volume	39652 ų
水化壳体积 shell_volume	18088 ų
包络直径 envelope_diameter	66.8 Å
壳层 Rg shell_rg	24.66 Å
包络 Rg envelope_rg	18.99 Å
形状 Rg shape_rg	18.53 Å
总 Rg total_rg	19.24 Å
总原子数 total_atoms	1896
残基数 n_residues	236
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	64.2 Å
Rg (实空间) rg_real	19.35 Å
Rg 误差 (实空间) rg_real_error	0.41 Å
I(0) (实空间) i0_real	2.5270e+07
I(0) 误差 (实空间) i0_real_error	3.3420e+05
Rg (倒空间) rg_reciprocal	19.36 Å
I(0) (倒空间) i0_reciprocal	25270000.0000
解质量估计 total_estimate	0.8114
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	3
主峰位置 r_peak_primary	23.5 Å
偏度 Skewness skewness	0.256
峰度 Kurtosis kurtosis	-0.350
角度范围 angular_range	— – 0.4100 Å−1
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	4926000.0000
实空间数据点数 n_real_points	72
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.852; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.989; Smooth: 0.000

晶胞参数 Unit Cell

晶胞边长 a length_a	82.161 Å
晶胞边长 b length_b	112.206 Å
晶胞边长 c length_c	62.350 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

对称性 Symmetry

空间群 space_group	C 2 2 21
空间群编号 int_tables_number	20
晶系 crystal_system	—

精修参数 Refinement

分辨率 resolution	1.550 Å
最低分辨率 resolution_low	45.460 Å
R 因子 r_factor	0.1815
R_work r_work	0.1799
R_free r_free	0.2114

衍射实验 Diffraction

实验温度 temperature

100.0 K

Files (7)

• pr_distribution /app/data/pr_computation/fv/9fvi/pr_distribution.json
• pr_output /app/data/pr_computation/fv/9fvi/9fvi.pr.out
• pr_plot /app/data/visualization/pr_computation/fv/9fvi/9fvi_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/fv/9fvi/9fvi.dat
• saxs_fit /app/data/saxs_computation/fv/9fvi/9fvi.fit
• saxs_log /app/data/saxs_computation/fv/9fvi/9fvi.log
• saxs_plot /app/data/visualization/saxs_computation/fv/9fvi/9fvi_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/fv/9fvi/9fvi.fit
pddf	/app/data/pr_computation/fv/9fvi/9fvi.pr.out
profile	/app/data/saxs_computation/fv/9fvi/9fvi.dat