9nkb

Structure of Candida albicans trehalose-6-phosphate synthase in complex with SJ6675

Method: X-RAY DIFFRACTION D_max: 108.2 Å Quality: REASONABLE

SAXS 散射曲线 SAXS Profile

P(r) 距离分布 P(r) Distribution

下载 Download SAXS (.dat) P(r) (.pr.out) CIF

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	9nkb
沉积日期 deposition_date	2025-02-28
结构标题 title	Structure of Candida albicans trehalose-6-phosphate synthase in complex with SJ6675
关键词 keywords	inhibitor, complex, fungal pathogen, thermotolerance, stress, TRANSFERASE; TRANSFERASE
实验方法 method	X-RAY DIFFRACTION

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2. SAXS 参数 (CRYSOL 理论计算) 2. SAXS Parameters (CRYSOL)

回转半径 Rg (Guinier) rg_guinier	34.04 Å
回转半径 Rg (电子) rg_electron	33.32 Å
零角强度 I(0) i0	159712000.00
分子量 molecular_weight	106000.0 kDa
排除体积 excluded_volume	134460 Å³
包络体积 envelope_volume	164480 Å³
水化壳体积 shell_volume	41018 Å³
包络直径 envelope_diameter	111.5 Å
壳层 Rg shell_rg	40.09 Å
包络 Rg envelope_rg	32.94 Å
形状 Rg shape_rg	33.33 Å
总 Rg total_rg	33.84 Å
总原子数 total_atoms	14912
残基数 n_residues	934
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/Å³
壳层衬度 contrast_shell	0.0300 e/Å³
CRYSOL 版本 crysol_version	4.1.3

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3. P(r) 距离分布 (GNOM 反演) 3. P(r) Analysis (GNOM)

最大尺寸 Dmax dmax	108.2 Å
Rg (实空间) rg_real	34.01 Å
Rg 误差 (实空间) rg_real_error	0.82 Å
I(0) (实空间) i0_real	1.5970e+08
I(0) 误差 (实空间) i0_real_error	2.5700e+06
Rg (倒空间) rg_reciprocal	34.03 Å
I(0) (倒空间) i0_reciprocal	159700000.0000
解质量估计 total_estimate	0.7130
解质量评级 solution_quality	REASONABLE a REASONABLE solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	36.8 Å
偏度 Skewness skewness	0.250
峰度 Kurtosis kurtosis	-0.586
角度范围 angular_range	— – 0.2350 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	34270000.0000
实空间数据点数 n_real_points	48
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.947; Stabil: 1.000; Sysdev: 0.214; Positv: 1.000; Valcen: 0.985; Smooth: 0.795

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4. 晶体学与实验 4. Crystallography & Experiment

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5. 实体与聚合体信息 (2)

Entity 1 polymer

描述 description	Alpha,alpha-trehalose-phosphate synthase [UDP-forming]
分子量 formula_weight	54521.2 kDa
EC 编号 ec_number	2.4.1.15
来源方法 src_method	man
拷贝数 entity_count	2

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B
原子数 atom_count	14912

MVQGKVLVVSNRIPVTIKRLDNGSYDYSMSSGGLVTALQGLKKTTEFQWYGWPGLEIPEDEQTKVNDELKSKFNCTAIFLSDTIADLHYNGFSNSILWPLFHYHPGEMNFDENAWAAYIEANKKFALEIVKQVNDDDMIWVHDYHLMLLPEMLRQEIGNKKKNIKIGFFLHTPFPSSEIYRILPVRKEILEGVLSCDLIGFHTYDYARHFISSVSRIVPNVSTLPNGIKYQGRSISIGAFPIGIDVDNFIDGLKKDSVVERIKQLKSKFKDVKVIVGVDRLDYIKGVPQKLHAFEVFLNENPEWIGKVVLVQVAVPSRGDVEEYQSLRSTVSELVGRINGEFGTVEFVPIHYLHKSIPFDELISLYNISDVCLVSSTRDGMNLVSYEYIACQQDRKGVLILSEFAGAAQSLNGALIVNPWNTEDLSEAIKESLTLPEEKREFNFKKLFTYISKYTSGFWGESFVKELYKCNPQKSLRD

来源 Source

来源生物 organism	Candida albicans SC5314
NCBI 分类编号 ncbi_taxonomy_id	237561
宿主生物 host_organism	Escherichia coli

Entity 2 non-polymer

描述 description	(4P)-4-(furan-3-yl)-1,3-thiazol-2-amine
分子量 formula_weight	166.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

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7. 引用文献 (1)

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晶胞边长 a length_a	115.051 Å
晶胞边长 b length_b	115.051 Å
晶胞边长 c length_c	266.849 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	24

空间群 space_group	P 65 2 2
空间群编号 int_tables_number	179
晶系 crystal_system	—

分辨率 resolution	3.500 Å
最低分辨率 resolution_low	47.050 Å
R 因子 r_factor	0.2441
R_work r_work	0.2407
R_free r_free	0.2746

fit	/app/data/saxs_computation/nk/9nkb/9nkb.fit
pddf	/app/data/pr_computation/nk/9nkb/9nkb.pr.out
profile	/app/data/saxs_computation/nk/9nkb/9nkb.dat

Structure of Candida albicans trehalose-6-phosphate synthase in complex with SJ6675

SAXS 散射曲线 SAXS Profile

P(r) 距离分布 P(r) Distribution

1. 结构基本信息 1. Structure Basics

2. SAXS 参数 (CRYSOL 理论计算) 2. SAXS Parameters (CRYSOL)

3. P(r) 距离分布 (GNOM 反演) 3. P(r) Analysis (GNOM)

4. 晶体学与实验 4. Crystallography & Experiment

晶胞参数 Unit Cell

对称性 Symmetry

精修参数 Refinement

衍射实验 Diffraction

5. 实体与聚合体信息 (2)

Entity 1 polymer

聚合体 Polymer

来源 Source

Entity 2 non-polymer

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)