HIV-CA Disulfide linked Hexamer bound to Quinazolin-4-one Scaffold inhibitor

条目编号 entry_id	8tov
沉积日期 deposition_date	2023-08-04
结构标题 title	HIV-CA Disulfide linked Hexamer bound to Quinazolin-4-one Scaffold inhibitor
关键词 keywords	HIV-1, Human Immunodeficiency Virus, Capsid, HIV-CA, Capsid Inhibitor, HIV Restriction, VIRAL PROTEIN; VIRAL PROTEIN
实验方法 method	X-RAY DIFFRACTION

回转半径 Rg (Guinier) rg_guinier	45.57 Å
回转半径 Rg (电子) rg_electron	44.86 Å
零角强度 I(0) i0	1103880000.00
分子量 molecular_weight	275370.0 kDa
排除体积 excluded_volume	344600 ų
包络体积 envelope_volume	494260 ų
水化壳体积 shell_volume	89757 ų
包络直径 envelope_diameter	145.9 Å
壳层 Rg shell_rg	52.13 Å
包络 Rg envelope_rg	43.03 Å
形状 Rg shape_rg	44.87 Å
总 Rg total_rg	45.13 Å
总原子数 total_atoms	19276
残基数 n_residues	2428
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	138.4 Å
Rg (实空间) rg_real	45.23 Å
Rg 误差 (实空间) rg_real_error	0.73 Å
I(0) (实空间) i0_real	1.1040e+09
I(0) 误差 (实空间) i0_real_error	1.9890e+07
Rg (倒空间) rg_reciprocal	45.57 Å
I(0) (倒空间) i0_reciprocal	1104000000.0000
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	1
主峰位置 r_peak_primary	63.2 Å
偏度 Skewness skewness	0.044
峰度 Kurtosis kurtosis	-0.453
角度范围 angular_range	— – 0.1750 Å−1
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	115600000.0000
实空间数据点数 n_real_points	36
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.905; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.963; Smooth: 0.786

晶胞参数 Unit Cell

晶胞边长 a length_a	91.174 Å
晶胞边长 b length_b	91.326 Å
晶胞边长 c length_c	117.518 Å
晶胞夹角 α angle_alpha	78.82 °
晶胞夹角 β angle_beta	87.20 °
晶胞夹角 γ angle_gamma	60.12 °
晶胞分子数 Z z_pdb	12

对称性 Symmetry

空间群 space_group	P 1
空间群编号 int_tables_number	1
晶系 crystal_system	—

精修参数 Refinement

分辨率 resolution	2.700 Å
最低分辨率 resolution_low	15.972 Å
R 因子 r_factor	—
R_work r_work	0.2197
R_free r_free	0.2601

衍射实验 Diffraction

实验温度 temperature

110.0 K

Files (7)

• pr_distribution /app/data/pr_computation/to/8tov/pr_distribution.json
• pr_output /app/data/pr_computation/to/8tov/8tov.pr.out
• pr_plot /app/data/visualization/pr_computation/to/8tov/8tov_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/to/8tov/8tov.dat
• saxs_fit /app/data/saxs_computation/to/8tov/8tov.fit
• saxs_log /app/data/saxs_computation/to/8tov/8tov.log
• saxs_plot /app/data/visualization/saxs_computation/to/8tov/8tov_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/to/8tov/8tov.fit
pddf	/app/data/pr_computation/to/8tov/8tov.pr.out
profile	/app/data/saxs_computation/to/8tov/8tov.dat