Crystal Structure of Cathepsin-G and Neutrophil Elastase Inhibited by S. aureus EapH2 at pH 7.5

条目编号 entry_id	8g25
沉积日期 deposition_date	2023-02-03
结构标题 title	Crystal Structure of Cathepsin-G and Neutrophil Elastase Inhibited by S. aureus EapH2 at pH 7.5
关键词 keywords	Protease Inhibitor, Immune Evasion, Neutrophil, S. aureus, HYDROLASE-INHIBITOR complex; HYDROLASE/INHIBITOR
实验方法 method	X-RAY DIFFRACTION

回转半径 Rg (Guinier) rg_guinier	43.33 Å
回转半径 Rg (电子) rg_electron	43.33 Å
零角强度 I(0) i0	515954000.00
分子量 molecular_weight	180850.0 kDa
排除体积 excluded_volume	224830 ų
包络体积 envelope_volume	310440 ų
水化壳体积 shell_volume	60978 ų
包络直径 envelope_diameter	150.4 Å
壳层 Rg shell_rg	46.81 Å
包络 Rg envelope_rg	42.66 Å
形状 Rg shape_rg	43.32 Å
总 Rg total_rg	43.52 Å
总原子数 total_atoms	12702
残基数 n_residues	1632
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	145.2 Å
Rg (实空间) rg_real	44.96 Å
Rg 误差 (实空间) rg_real_error	0.63 Å
I(0) (实空间) i0_real	5.1570e+08
I(0) 误差 (实空间) i0_real_error	7.7590e+06
Rg (倒空间) rg_reciprocal	43.33 Å
I(0) (倒空间) i0_reciprocal	515900000.0000
解质量估计 total_estimate	0.6561
解质量评级 solution_quality	REASONABLE a REASONABLE solution
P(r) 峰数 n_peaks	1
主峰位置 r_peak_primary	56.5 Å
偏度 Skewness skewness	0.463
峰度 Kurtosis kurtosis	-0.093
角度范围 angular_range	— – 0.1800 Å−1
当前正则化参数 α current_alpha	1.5240
最高正则化参数 α highest_alpha	73520000.0000
实空间数据点数 n_real_points	37
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.822; Stabil: 0.896; Sysdev: 0.000; Positv: 1.000; Valcen: 0.987; Smooth: 0.434

晶胞参数 Unit Cell

晶胞边长 a length_a	86.147 Å
晶胞边长 b length_b	68.429 Å
晶胞边长 c length_c	141.899 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	102.76 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	6

对称性 Symmetry

空间群 space_group	P 1 21 1
空间群编号 int_tables_number	4
晶系 crystal_system	—

精修参数 Refinement

分辨率 resolution	1.800 Å
最低分辨率 resolution_low	46.130 Å
R 因子 r_factor	0.2486
R_work r_work	0.2482
R_free r_free	0.2827

衍射实验 Diffraction

实验温度 temperature

100.0 K

Files (7)

• pr_distribution /app/data/pr_computation/g2/8g25/pr_distribution.json
• pr_output /app/data/pr_computation/g2/8g25/8g25.pr.out
• pr_plot /app/data/visualization/pr_computation/g2/8g25/8g25_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/g2/8g25/8g25.dat
• saxs_fit /app/data/saxs_computation/g2/8g25/8g25.fit
• saxs_log /app/data/saxs_computation/g2/8g25/8g25.log
• saxs_plot /app/data/visualization/saxs_computation/g2/8g25/8g25_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/g2/8g25/8g25.fit
pddf	/app/data/pr_computation/g2/8g25/8g25.pr.out
profile	/app/data/saxs_computation/g2/8g25/8g25.dat