9ehy

X-ray crystal structure of ADC-33 beta-lactamase in complex with ceftazidime in acyl and product forms

Method: X-RAY DIFFRACTION D_max: 99.5 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	9ehy
沉积日期 deposition_date	2024-11-25
结构标题 title	X-ray crystal structure of ADC-33 beta-lactamase in complex with ceftazidime in acyl and product forms
关键词 keywords	lactamase, complex, cephalosporin, ceftazidime, HYDROLASE; HYDROLASE
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	30.38 Å
回转半径 Rg (电子) rg_electron	29.77 Å
零角强度 I(0) i0	93112400.00
分子量 molecular_weight	77859.0 kDa
排除体积 excluded_volume	97842 Å³
包络体积 envelope_volume	116620 Å³
水化壳体积 shell_volume	33005 Å³
包络直径 envelope_diameter	96.4 Å
壳层 Rg shell_rg	36.67 Å
包络 Rg envelope_rg	29.47 Å
形状 Rg shape_rg	29.77 Å
总 Rg total_rg	30.37 Å
总原子数 total_atoms	10820
残基数 n_residues	704
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	99.5 Å
Rg (实空间) rg_real	30.43 Å
Rg 误差 (实空间) rg_real_error	0.89 Å
I(0) (实空间) i0_real	9.3110e+07
I(0) 误差 (实空间) i0_real_error	1.4970e+06
Rg (倒空间) rg_reciprocal	30.41 Å
I(0) (倒空间) i0_reciprocal	93110000.0000
解质量估计 total_estimate	0.5989
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	30.6 Å
偏度 Skewness skewness	0.328
峰度 Kurtosis kurtosis	-0.634
角度范围 angular_range	— – 0.2600 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	24940000.0000
实空间数据点数 n_real_points	53
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.873; Stabil: 1.000; Sysdev: 0.077; Positv: 1.000; Valcen: 0.934; Smooth: 0.000

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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 (4)

Entity 1 polymer

描述 description	Beta-lactamase
分子量 formula_weight	40814.6 kDa
EC 编号 ec_number	3.5.2.6
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	B,A
原子数 atom_count	11310

MGNTPKDQEIKKLVDQNFKPLLEKYDVPGMAVGVIQNNKKYEMYYGLQSVQDKKAVNSSTIFELGSVSKLFTATAGGYAKNKGKISFDDTPGKYWKELKNTPIDQVNLLQLATYTSGNLALQFPDEVKTDQQVLTFFKDWKPKNSIGEYRQYSNPSIGLFGKVVALSMNKPFDQVLEKTIFPALGLKHSYVNVPKTQMQNYAFGYNQENQPIRVNRGPLDAAPAYGVKSTLPDMLSFIHANLNPQKYPADIQRAINETHQGRYQVNTMYQALGWEEFSYPATLQTLLDSNSEQIVMKPNKVTAISKEPSVKMYHKTGSTNGFGTYVVFIPKENIGLVMLTNKRIPNEERIKAAYAVLNAIKK

来源 Source

来源生物 organism	Acinetobacter baumannii
NCBI 分类编号 ncbi_taxonomy_id	470
宿主生物 host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

描述 description	;(2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}(carboxy)methyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid ;
分子量 formula_weight	485.5 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 3 non-polymer

描述 description	ACYLATED CEFTAZIDIME
分子量 formula_weight	469.5 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	405

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7. 引用文献 (1)

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晶胞边长 a length_a	43.127 Å
晶胞边长 b length_b	84.055 Å
晶胞边长 c length_c	205.597 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

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

分辨率 resolution	1.570 Å
最低分辨率 resolution_low	43.850 Å
R 因子 r_factor	0.1932
R_work r_work	0.1918
R_free r_free	0.2198

fit	/app/data/saxs_computation/eh/9ehy/9ehy.fit
pddf	/app/data/pr_computation/eh/9ehy/9ehy.pr.out
profile	/app/data/saxs_computation/eh/9ehy/9ehy.dat

X-ray crystal structure of ADC-33 beta-lactamase in complex with ceftazidime in acyl and product forms

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