;Crystal Structure of (3R)-hydroxyacyl-ACP dehydratase HadAB hetero-dimer from Mycobacterium tuberculosis complexed with substrate Palmitoyl-CoA ;

条目编号 entry_id	8y21
沉积日期 deposition_date	2024-01-25
最后修订 last_revision	2025-07-30
结构标题 title	;Crystal Structure of (3R)-hydroxyacyl-ACP dehydratase HadAB hetero-dimer from Mycobacterium tuberculosis complexed with substrate Palmitoyl-CoA ;
关键词 keywords	fatty acid synthesis, Lyase; LYASE
实验方法 method	X-RAY DIFFRACTION

回转半径 Rg (Guinier) rg_guinier	25.38 Å
回转半径 Rg (电子) rg_electron	24.36 Å
零角强度 I(0) i0	55708000.00
分子量 molecular_weight	60174.0 kDa
排除体积 excluded_volume	76076 ų
包络体积 envelope_volume	89162 ų
水化壳体积 shell_volume	30015 ų
包络直径 envelope_diameter	89.5 Å
壳层 Rg shell_rg	32.03 Å
包络 Rg envelope_rg	24.61 Å
形状 Rg shape_rg	24.33 Å
总 Rg total_rg	25.32 Å
总原子数 total_atoms	4254
残基数 n_residues	556
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	83.8 Å
Rg (实空间) rg_real	25.30 Å
Rg 误差 (实空间) rg_real_error	0.50 Å
I(0) (实空间) i0_real	5.5710e+07
I(0) 误差 (实空间) i0_real_error	6.8690e+05
Rg (倒空间) rg_reciprocal	25.33 Å
I(0) (倒空间) i0_reciprocal	55710000.0000
解质量估计 total_estimate	0.8834
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	31.9 Å
偏度 Skewness skewness	0.288
峰度 Kurtosis kurtosis	-0.274
角度范围 angular_range	— – 0.3150 Å−1
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	13520000.0000
实空间数据点数 n_real_points	64
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.839; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.996; Smooth: 0.966

晶胞参数 Unit Cell

晶胞边长 a length_a	68.169 Å
晶胞边长 b length_b	78.303 Å
晶胞边长 c length_c	109.091 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	8

对称性 Symmetry

空间群 space_group	P 21 21 21
空间群编号 int_tables_number	19
晶系 crystal_system	—

精修参数 Refinement

分辨率 resolution	1.691 Å
最低分辨率 resolution_low	33.950 Å
R 因子 r_factor	—
R_work r_work	0.2294
R_free r_free	0.2655

衍射实验 Diffraction

实验温度 temperature

100.0 K

Files (7)

• pr_distribution /app/data/pr_computation/y2/8y21/pr_distribution.json
• pr_output /app/data/pr_computation/y2/8y21/8y21.pr.out
• pr_plot /app/data/visualization/pr_computation/y2/8y21/8y21_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/y2/8y21/8y21.dat
• saxs_fit /app/data/saxs_computation/y2/8y21/8y21.fit
• saxs_log /app/data/saxs_computation/y2/8y21/8y21.log
• saxs_plot /app/data/visualization/saxs_computation/y2/8y21/8y21_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/y2/8y21/8y21.fit
pddf	/app/data/pr_computation/y2/8y21/8y21.pr.out
profile	/app/data/saxs_computation/y2/8y21/8y21.dat