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9u53

Crystal structure of the CYP154C2 Q230A from Streptomyces avermitilis

Method: X-RAY DIFFRACTION D_max: 65.5 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9u53
deposition_date	2025-03-20
title	Crystal structure of the CYP154C2 Q230A from Streptomyces avermitilis
keywords	Cytochrome P450, hydroxylase, Androstenedione, OXIDOREDUCTASE; OXIDOREDUCTASE
method	X-RAY DIFFRACTION

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Download Data

SAXS curve (.dat) P(r) distribution (.pr.out) Structure (CIF)

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2. SAXS Parameters (CRYSOL)

rg_guinier	22.00 Å
rg_electron	20.70 Å
i0	31396000.00
molecular_weight	43682.0 kDa
excluded_volume	54975 Å³
envelope_volume	64149 Å³
shell_volume	25186 Å³
envelope_diameter	66.7 Å
shell_rg	27.92 Å
envelope_rg	20.83 Å
shape_rg	20.71 Å
total_rg	21.55 Å
total_atoms	3077
n_residues	398
n_harmonics	20
q_range	— – 0.5000 Å⁻¹
n_points	101
shell_type	directional
solvent_density	0.3340 e/Å³
contrast_shell	0.0300 e/Å³
crysol_version	4.1.3

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3. P(r) Analysis (GNOM)

dmax	65.5 Å
rg_real	21.82 Å
rg_real_error	0.30 Å
i0_real	3.1400e+07
i0_real_error	3.5040e+05
rg_reciprocal	21.86 Å
i0_reciprocal	31400000.0000
total_estimate	0.9094
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	28.3 Å
skewness	0.094
kurtosis	-0.528
angular_range	— – 0.3600 Å⁻¹
current_alpha	0.0000
highest_alpha	6900000.0000
n_real_points	68
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.949; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.985; Smooth: 0.987

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	Cytochrome P450
formula_weight	45215.4 kDa
mutation	Q230A
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	3464

MGSSHHHHHHSSGLVPRGSHMTTRIALDPFVSDLEAESAALRAAGPLAAVELPGGVPVWAVTHHAEAKKLLTDPRLVKDINVWGAWQRGEIAPDWPLIGLANPGRSMLTVDGADHRRMRTLVAQALTPRRVEQMRERITKLTEELLDRLTGEVVDLKADFAYPLPMYVVADLMGIDEARLPRLGELFEKFFSTQTPPAEVIATLTELAGIMAETVAAKRAAPGDDLTSALILASEDGDHLTDAEIVSTLALMVAAGHETTISLIVNAVVNLSTHPEQRALVLSGEADWSSVVEETLRYSTPTSHVLIRFATEDVPVGDKVLPAGDALIVSYGALGRDEAAHGPTAGEFDITRSTENRHISFGHGPHVCPGAALSRLEAGVALPALYARFPKLDLAVPAAELRNKPVVTQNDLFELPVRLG

Source

organism	Streptomyces avermitilis
ncbi_taxonomy_id	33903
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	PROTOPORPHYRIN IX CONTAINING FE
formula_weight	616.5 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	DI(HYDROXYETHYL)ETHER
formula_weight	106.1 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	1,2-ETHANEDIOL
formula_weight	62.1 kDa
src_method	syn
entity_count	2

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	387

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6. Citations (1)

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length_a	56.505 Å
length_b	79.353 Å
length_c	116.995 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	1.970 Å
resolution_low	39.710 Å
r_factor	0.1805
r_work	0.1778
r_free	0.2344

fit	/app/data/saxs_computation/u5/9u53/9u53.fit
pddf	/app/data/pr_computation/u5/9u53/9u53.pr.out
profile	/app/data/saxs_computation/u5/9u53/9u53.dat