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9rxh

Cytochrome P450 decarboxylase from Staphylococcus aureus (OleT_Sa) with elaidic acid and acetate bound

Method: X-RAY DIFFRACTION D_max: 87.5 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9rxh
deposition_date	2025-07-11
last_revision	2025-11-12
title	Cytochrome P450 decarboxylase from Staphylococcus aureus (OleT_Sa) with elaidic acid and acetate bound
keywords	P450, peroxygenase, decarboxylase, Staphylococcus aureus, decoy molecule, 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	23.23 Å
rg_electron	21.92 Å
i0	40921900.00
molecular_weight	50400.0 kDa
excluded_volume	63407 Å³
envelope_volume	73007 Å³
shell_volume	27048 Å³
envelope_diameter	89.8 Å
shell_rg	29.42 Å
envelope_rg	22.70 Å
shape_rg	21.90 Å
total_rg	22.85 Å
total_atoms	3553
n_residues	428
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	87.5 Å
rg_real	23.15 Å
rg_real_error	0.71 Å
i0_real	4.0920e+07
i0_real_error	5.7330e+05
rg_reciprocal	23.17 Å
i0_reciprocal	40920000.0000
total_estimate	0.7421
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	28.3 Å
skewness	0.307
kurtosis	-0.098
angular_range	— – 0.3400 Å⁻¹
current_alpha	0.0000
highest_alpha	8617000.0000
n_real_points	66
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.562; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.955; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	Cytochrome P450
formula_weight	49585.4 kDa
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	B
atom_count	3865

MGKQIPKDRGLDSTLKVLKEGYKYVPNRLEKFDTNIFELRALGGRRTVVFSGKEAAEIFYNNELIERQGTLPKRVVNTLFGKGAIHTTGGKKHIDRKALFMSLMTEENLEYLRELTRSTWFMNTERMERMDEVNVYKESIILLTKVGFRWAGIIASPEEIESCAKDMDTMIDSFKNIGTAFKGYREAKKARDRVETFLENQIIAVREGKLTPPQGTALHEFSHWEDFEGNLMDSRLCAIDLMNVVRPLVAINRFVSFGVKALHDYPGEAEKVFNNENDYAYKFVQEVRRFYPFVPFLPGKAAVDIEFDGYKIEKDTFLVLDIYGTLHREGLWENPERFYPNRFSDWDGSPFDLIPQGGGDYYTNHRCAGEWMTIIIMEESMKYFARNISYDMKKDQDLSVNLNKLPGRVVSGTIIENVNALVNRNVESV

Source

organism	Staphylococcus aureus
ncbi_taxonomy_id	1280
host_organism	Escherichia coli

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	Elaidic acid
formula_weight	282.5 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	ACETATE ION
formula_weight	59.0 kDa
src_method	syn
entity_count	2

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	238

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6. Citations (1)

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length_a	137.786 Å
length_b	137.786 Å
length_c	59.214 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	6

space_group	P 32 2 1
int_tables_number	154
crystal_system	—

resolution	1.830 Å
resolution_low	53.040 Å
r_factor	0.1654
r_work	0.1638
r_free	0.1941

fit	/app/data/saxs_computation/rx/9rxh/9rxh.fit
pddf	/app/data/pr_computation/rx/9rxh/9rxh.pr.out
profile	/app/data/saxs_computation/rx/9rxh/9rxh.dat