8s53

X-ray crystal structure of CYP142 from Mycobacterium tuberculosis in complex with a fragment bound in two poses

Method: X-RAY DIFFRACTION D_max: 67.5 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	8s53
沉积日期 deposition_date	2024-02-22
结构标题 title	X-ray crystal structure of CYP142 from Mycobacterium tuberculosis in complex with a fragment bound in two poses
关键词 keywords	CYP142, P450, cholesterol, cytochrome, tuberculosis, fragment, heme, CYP, iron, drug, OXIDOREDUCTASE; OXIDOREDUCTASE
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	22.00 Å
回转半径 Rg (电子) rg_electron	20.74 Å
零角强度 I(0) i0	34747000.00
分子量 molecular_weight	44668.0 kDa
排除体积 excluded_volume	55523 Å³
包络体积 envelope_volume	63101 Å³
水化壳体积 shell_volume	24790 Å³
包络直径 envelope_diameter	69.9 Å
壳层 Rg shell_rg	27.94 Å
包络 Rg envelope_rg	20.96 Å
形状 Rg shape_rg	20.75 Å
总 Rg total_rg	21.58 Å
总原子数 total_atoms	6169
残基数 n_residues	395
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	67.5 Å
Rg (实空间) rg_real	21.85 Å
Rg 误差 (实空间) rg_real_error	0.28 Å
I(0) (实空间) i0_real	3.4750e+07
I(0) 误差 (实空间) i0_real_error	3.5340e+05
Rg (倒空间) rg_reciprocal	21.88 Å
I(0) (倒空间) i0_reciprocal	34750000.0000
解质量估计 total_estimate	0.6827
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	27.2 Å
偏度 Skewness skewness	0.131
峰度 Kurtosis kurtosis	-0.529
角度范围 angular_range	— – 0.3600 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	8123000.0000
实空间数据点数 n_real_points	68
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.931; Stabil: 1.000; Sysdev: 0.032; Positv: 1.000; Valcen: 0.993; Smooth: 0.987

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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	Steroid C26-monooxygenase
分子量 formula_weight	46616.7 kDa
EC 编号 ec_number	1.14.15.28
来源方法 src_method	man
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	6659

MGSSHHHHHHSSGLVPRGSHMTEAPDVDLADGNFYASREARAAYRWMRANQPVFRDRNGLAAASTYQAVIDAERQPELFSNAGGIRPDQPALPMMIDMDDPAHLLRRKLVNAGFTRKRVKDKEASIAALCDTLIDAVCERGECDFVRDLAAPLPMAVIGDMLGVRPEQRDMFLRWSDDLVTFLSSHVSQEDFQITMDAFAAYNDFTRATIAARRADPTDDLVSVLVSSEVDGERLSDDELVMETLLILIGGDETTRHTLSGGTEQLLRNRDQWDLLQRDPSLLPGAIEEMLRWTAPVKNMCRVLTADTEFHGTALCAGEKMMLLFESANFDEAVFCEPEKFDVQRNPNSHLAFGFGTHFCLGNQLARLELSLMTERVLRRLPDLRLVADDSVLPLRPANFVSGLESMPVVFTPSPPLG

来源 Source

来源生物 organism	Mycobacterium tuberculosis H37Rv
NCBI 分类编号 ncbi_taxonomy_id	83332
宿主生物 host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

描述 description	4-benzylpyridine
分子量 formula_weight	169.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 3 non-polymer

描述 description	PROTOPORPHYRIN IX CONTAINING FE
分子量 formula_weight	616.5 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	425

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7. 引用文献 (3)

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晶胞边长 a length_a	55.458 Å
晶胞边长 b length_b	65.772 Å
晶胞边长 c length_c	130.655 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	4

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

分辨率 resolution	1.600 Å
最低分辨率 resolution_low	65.330 Å
R 因子 r_factor	0.1571
R_work r_work	0.1562
R_free r_free	0.1749

fit	/app/data/saxs_computation/s5/8s53/8s53.fit
pddf	/app/data/pr_computation/s5/8s53/8s53.pr.out
profile	/app/data/saxs_computation/s5/8s53/8s53.dat

X-ray crystal structure of CYP142 from Mycobacterium tuberculosis in complex with a fragment bound in two poses

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