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9uu6

Structure of cyclohexanone monooxygenase mutant from Acinetobacter calcoaceticus

Method: X-RAY DIFFRACTION D_max: 117.9 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9uu6
deposition_date	2025-05-06
last_revision	2026-05-27
title	Structure of cyclohexanone monooxygenase mutant from Acinetobacter calcoaceticus
keywords	Complex, 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	35.18 Å
rg_electron	34.75 Å
i0	229100000.00
molecular_weight	121190.0 kDa
excluded_volume	151150 Å³
envelope_volume	191180 Å³
shell_volume	46033 Å³
envelope_diameter	117.8 Å
shell_rg	40.86 Å
envelope_rg	34.47 Å
shape_rg	34.74 Å
total_rg	35.20 Å
total_atoms	8535
n_residues	1049
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	117.9 Å
rg_real	35.21 Å
rg_real_error	1.06 Å
i0_real	2.2910e+08
i0_real_error	4.1610e+06
rg_reciprocal	35.19 Å
i0_reciprocal	229100000.0000
total_estimate	0.8877
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	39.3 Å
skewness	0.365
kurtosis	-0.417
angular_range	— – 0.2250 Å⁻¹
current_alpha	0.0000
highest_alpha	54590000.0000
n_real_points	46
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.868; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.983; Smooth: 0.947

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Putative flavin-binding monooxygenase
formula_weight	61897.0 kDa
mutation	;L143P/A145S/A146S/L149W/K151I/F246Y/K326C/N386S/I388K/M390I/L426F/F432L/T433A/L435S/S438I/E488K/S489C/W490R/F505L/T133L/K526R/N128K/N123K/E70G ;
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	9630

MTQKMDFDAIIIGAGFGGLYSLKKLRDDFNLKVRAFDRATEVGGTWFWNQYPGAYSDSETHLYCYSWDKGLLQEMEIKRKYISQPDVLAYLKRVADKHDLRKDIQFETGIRSAYFDEENSFWKVTTEKDEKFLARFLITALGPLSSPNWPIIKGIETFKGELHHTSRWPKDVTFSGKRVGVIGTGSTGVQVITAIASQVKHLTVFQRSAQYSVPIGNVVMSETDVAKIKENYDQIWENVWNSALGYGLNESTLPTMSVSAEERDKIFEKAWQEGGGLRFMFETFGDIAVDETANIEAQNFIKKKISEIVKDPFVAKKLTPTDLYACRPLCDSGYYEVFNRDNVSLEDVKANPIVEIKEDCVVTADGVEHKLDMLICATGFDAVDGSYKRIDIRGKDGISIKDYWKDGPNSYLGMMVSNFPNMFMVFGPNGPLANSPPIIETQVRWIADLIGYAEDHQINQIEATKDAVDNWTNTCSDIANKTLFAKAKCRIFGANVSGKKNTVYLYMGGLKEYRNQISEVSNNNYRGCLLKQSFADNAPVKKTNLIES

Source

organism	Acinetobacter calcoaceticus
ncbi_taxonomy_id	471
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	FLAVIN-ADENINE DINUCLEOTIDE
formula_weight	785.5 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
formula_weight	743.4 kDa
src_method	syn
entity_count	2

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	1095

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6. Citations (1)

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length_a	103.110 Å
length_b	53.310 Å
length_c	107.730 Å
angle_alpha	90.00 °
angle_beta	96.78 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.840 Å
resolution_low	49.890 Å
r_factor	0.1791
r_work	0.1770
r_free	0.2183

fit	/app/data/saxs_computation/uu/9uu6/9uu6.fit
pddf	/app/data/pr_computation/uu/9uu6/9uu6.pr.out
profile	/app/data/saxs_computation/uu/9uu6/9uu6.dat

Structure of cyclohexanone monooxygenase mutant from Acinetobacter calcoaceticus

SAXS Profile

P(r) Distribution

1. Structure Basics

Download Data

2. SAXS Parameters (CRYSOL)

3. P(r) Analysis (GNOM)

4. Crystallography & Experiment

Unit Cell

Symmetry

Refinement

Diffraction