Octameric de novo designed peptide

条目编号 entry_id	1l4x
沉积日期 deposition_date	2002-03-06
结构标题 title	Octameric de novo designed peptide
关键词 keywords	coiled coil, protein de novo design, ionic interactions, protein folding, protein oligomerization, DE NOVO PROTEIN; DE NOVO PROTEIN
实验方法 method	X-RAY DIFFRACTION

回转半径 Rg (Guinier) rg_guinier	15.76 Å
回转半径 Rg (电子) rg_electron	13.90 Å
零角强度 I(0) i0	4896600.00
分子量 molecular_weight	15007.0 kDa
排除体积 excluded_volume	18599 ų
包络体积 envelope_volume	21477 ų
水化壳体积 shell_volume	13021 ų
包络直径 envelope_diameter	46.6 Å
壳层 Rg shell_rg	19.85 Å
包络 Rg envelope_rg	14.00 Å
形状 Rg shape_rg	13.88 Å
总 Rg total_rg	15.12 Å
总原子数 total_atoms	1050
残基数 n_residues	112
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	48.4 Å
Rg (实空间) rg_real	15.61 Å
Rg 误差 (实空间) rg_real_error	0.25 Å
I(0) (实空间) i0_real	4.8970e+06
I(0) 误差 (实空间) i0_real_error	5.3550e+04
Rg (倒空间) rg_reciprocal	15.63 Å
I(0) (倒空间) i0_reciprocal	4897000.0000
解质量估计 total_estimate	0.8739
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	22.7 Å
偏度 Skewness skewness	-0.058
峰度 Kurtosis kurtosis	-0.407
角度范围 angular_range	— – 0.5000 Å−1
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	1170000.0000
实空间数据点数 n_real_points	80
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.803; Stabil: 0.996; Sysdev: 1.000; Positv: 1.000; Valcen: 0.980; Smooth: 0.977

晶胞参数 Unit Cell

晶胞边长 a length_a	56.628 Å
晶胞边长 b length_b	56.628 Å
晶胞边长 c length_c	113.869 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	120.00 °
晶胞分子数 Z z_pdb	48

对称性 Symmetry

空间群 space_group	P 31 2 1
空间群编号 int_tables_number	152
晶系 crystal_system	—

精修参数 Refinement

分辨率 resolution	2.000 Å
最低分辨率 resolution_low	30.020 Å
R 因子 r_factor	—
R_work r_work	0.2420
R_free r_free	0.2780

SCOP 2.08 (8 domains)

Files (7)

• pr_distribution /app/data/pr_computation/l4/1l4x/pr_distribution.json
• pr_output /app/data/pr_computation/l4/1l4x/1l4x.pr.out
• pr_plot /app/data/visualization/pr_computation/l4/1l4x/1l4x_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/l4/1l4x/1l4x.dat
• saxs_fit /app/data/saxs_computation/l4/1l4x/1l4x.fit
• saxs_log /app/data/saxs_computation/l4/1l4x/1l4x.log
• saxs_plot /app/data/visualization/saxs_computation/l4/1l4x/1l4x_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/l4/1l4x/1l4x.fit
pddf	/app/data/pr_computation/l4/1l4x/1l4x.pr.out
profile	/app/data/saxs_computation/l4/1l4x/1l4x.dat