SAXS 散射曲线 SAXS Profile
P(r) 距离分布 P(r) Distribution
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条目编号 entry_id 1s9z 沉积日期 deposition_date 2004-02-06 结构标题 title ;SYNTHETIC 17 AMINO ACID LONG PEPTIDE THAT FORMS A NATIVE-LIKE COILED-COIL AT AMBIENT TEMPERATURE AND AGGREGATES INTO AMYLOID-LIKE FIBRILS AT HIGHER TEMPERATURES.
; 关键词 keywords DE NOVO PROTEIN; DE NOVO PROTEIN 实验方法 method X-RAY DIFFRACTION
回转半径 Rg (Guinier) rg_guinier 9.18 Å 回转半径 Rg (电子) rg_electron 8.09 Å 零角强度 I(0) i0 151068.00 分子量 molecular_weight 2111.0 kDa 排除体积 excluded_volume 2641 ų 包络体积 envelope_volume 2987 ų 水化壳体积 shell_volume 3757 ų 包络直径 envelope_diameter 30.2 Å 壳层 Rg shell_rg 12.05 Å 包络 Rg envelope_rg 8.56 Å 形状 Rg shape_rg 8.04 Å 总 Rg total_rg 9.82 Å 总原子数 total_atoms 144 残基数 n_residues 16 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 33.8 Å Rg (实空间) rg_real 9.26 Å Rg 误差 (实空间) rg_real_error 0.34 Å I(0) (实空间) i0_real 1.5110e+05 I(0) 误差 (实空间) i0_real_error 1.6840e+03 Rg (倒空间) rg_reciprocal 9.25 Å I(0) (倒空间) i0_reciprocal 151100.0000 解质量估计 total_estimate 0.8176 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 10.2 Å 偏度 Skewness skewness 0.545 峰度 Kurtosis kurtosis 0.104 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 13930.0000 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: 0.672;
Stabil: 0.999;
Sysdev: 1.000;
Positv: 1.000;
Valcen: 0.710;
Smooth: 0.903
晶胞参数 Unit Cell
晶胞边长 a length_a 22.274 Å 晶胞边长 b length_b 22.274 Å 晶胞边长 c length_c 52.547 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 6
对称性 Symmetry
空间群 space_group P 63 空间群编号 int_tables_number 173 晶系 crystal_system —
精修参数 Refinement
分辨率 resolution 2.010 Å 最低分辨率 resolution_low 15.540 Å R 因子 r_factor — R_work r_work 0.1960 R_free r_free 0.2330
衍射实验 Diffraction
Entity 1
polymer
描述 description SYNTHETIC COILED-COIL PEPTIDE 分子量 formula_weight 2083.4 kDa 来源方法 src_method syn 拷贝数 entity_count 1
聚合体 Polymer
聚合体类型 type polypeptide(L) 链编号 strand_id A 原子数 atom_count 151
XSIRELEARIRELELRIG
Entity 2
non-polymer
描述 description SODIUM ION 分子量 formula_weight 23.0 kDa 来源方法 src_method syn 拷贝数 entity_count 1
Entity 3
non-polymer
描述 description ZINC ION 分子量 formula_weight 65.4 kDa 来源方法 src_method syn 拷贝数 entity_count 1
Entity 4
water
描述 description water 分子量 formula_weight 18.0 kDa 来源方法 src_method nat 拷贝数 entity_count 7
SCOP 2.08 (1 domains)
结构域编号 domain_id d1s9za_ 类 Class class k — Designed proteins折叠类型 Fold fold k.40 — Designed trimeric coiled-coil超家族 Superfamily superfamily k.40.1 — Designed trimeric coiled-coil家族 Family family k.40.1.1 — Designed trimeric coiled-coil
Exploring amyloid formation by a de novo design
Proc.Natl.Acad.Sci.USA (2004)
Files (7)
pr_distribution /app/data/pr_computation/s9/1s9z/pr_distribution.jsonpr_output /app/data/pr_computation/s9/1s9z/1s9z.pr.outpr_plot /app/data/visualization/pr_computation/s9/1s9z/1s9z_pr_distribution.pngsaxs_curve_dat /app/data/saxs_computation/s9/1s9z/1s9z.datsaxs_fit /app/data/saxs_computation/s9/1s9z/1s9z.fitsaxs_log /app/data/saxs_computation/s9/1s9z/1s9z.logsaxs_plot /app/data/visualization/saxs_computation/s9/1s9z/1s9z_saxs_profile.png
Curves (3)
fit
/app/data/saxs_computation/s9/1s9z/1s9z.fit
pddf
/app/data/pr_computation/s9/1s9z/1s9z.pr.out
profile
/app/data/saxs_computation/s9/1s9z/1s9z.dat
