;Crystal structure of neutralizing Fab Eq4.Dp46-3A from equine antivenom bound to short chain three finger alpha-neurotoxin from Dendroaspis polylepis. ;

条目编号 entry_id	8r4n
沉积日期 deposition_date	2023-11-14
最后修订 last_revision	2025-05-28
结构标题 title	;Crystal structure of neutralizing Fab Eq4.Dp46-3A from equine antivenom bound to short chain three finger alpha-neurotoxin from Dendroaspis polylepis. ;
关键词 keywords	Monoclonal antibody, antivenom, complex, short chain alpha-neurotoxin, ANTITOXIN; ANTITOXIN
实验方法 method	X-RAY DIFFRACTION

回转半径 Rg (Guinier) rg_guinier	27.48 Å
回转半径 Rg (电子) rg_electron	26.78 Å
零角强度 I(0) i0	45614700.00
分子量 molecular_weight	50484.0 kDa
排除体积 excluded_volume	62238 ų
包络体积 envelope_volume	79573 ų
水化壳体积 shell_volume	26207 ų
包络直径 envelope_diameter	99.7 Å
壳层 Rg shell_rg	32.32 Å
包络 Rg envelope_rg	26.90 Å
形状 Rg shape_rg	26.73 Å
总 Rg total_rg	27.50 Å
总原子数 total_atoms	6880
残基数 n_residues	467
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	94.7 Å
Rg (实空间) rg_real	27.68 Å
Rg 误差 (实空间) rg_real_error	0.87 Å
I(0) (实空间) i0_real	4.5610e+07
I(0) 误差 (实空间) i0_real_error	7.6070e+05
Rg (倒空间) rg_reciprocal	27.62 Å
I(0) (倒空间) i0_reciprocal	45610000.0000
解质量估计 total_estimate	0.8652
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	29.4 Å
偏度 Skewness skewness	0.538
峰度 Kurtosis kurtosis	-0.095
角度范围 angular_range	— – 0.2900 Å−1
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	6575000.0000
实空间数据点数 n_real_points	59
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.799; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.904; Smooth: 0.942

晶胞参数 Unit Cell

晶胞边长 a length_a	104.623 Å
晶胞边长 b length_b	104.623 Å
晶胞边长 c length_c	216.427 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	16

对称性 Symmetry

空间群 space_group	I 4 2 2
空间群编号 int_tables_number	97
晶系 crystal_system	—

精修参数 Refinement

分辨率 resolution	2.200 Å
最低分辨率 resolution_low	50.000 Å
R 因子 r_factor	0.2061
R_work r_work	0.2060
R_free r_free	0.2284

衍射实验 Diffraction

实验温度 temperature

100.0 K

Files (7)

• pr_distribution /app/data/pr_computation/r4/8r4n/pr_distribution.json
• pr_output /app/data/pr_computation/r4/8r4n/8r4n.pr.out
• pr_plot /app/data/visualization/pr_computation/r4/8r4n/8r4n_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/r4/8r4n/8r4n.dat
• saxs_fit /app/data/saxs_computation/r4/8r4n/8r4n.fit
• saxs_log /app/data/saxs_computation/r4/8r4n/8r4n.log
• saxs_plot /app/data/visualization/saxs_computation/r4/8r4n/8r4n_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/r4/8r4n/8r4n.fit
pddf	/app/data/pr_computation/r4/8r4n/8r4n.pr.out
profile	/app/data/saxs_computation/r4/8r4n/8r4n.dat