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9uee

Crystal structure of (R)-carbonyl reductase mutant I51L/Y61F/D147E from Candida Parapsilosis in complex with NAD

Method: X-RAY DIFFRACTION D_max: 101.4 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9uee
deposition_date	2025-04-08
last_revision	2026-04-15
title	Crystal structure of (R)-carbonyl reductase mutant I51L/Y61F/D147E from Candida Parapsilosis in complex with NAD
keywords	carbonyl reductase, BIOSYNTHETIC PROTEIN; BIOSYNTHETIC PROTEIN
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	33.71 Å
rg_electron	33.05 Å
i0	332556000.00
molecular_weight	146820.0 kDa
excluded_volume	183680 Å³
envelope_volume	224720 Å³
shell_volume	54742 Å³
envelope_diameter	108.6 Å
shell_rg	41.40 Å
envelope_rg	32.96 Å
shape_rg	33.07 Å
total_rg	33.60 Å
total_atoms	10300
n_residues	1344
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	101.4 Å
rg_real	33.52 Å
rg_real_error	0.62 Å
i0_real	3.3260e+08
i0_real_error	4.5840e+06
rg_reciprocal	33.64 Å
i0_reciprocal	332600000.0000
total_estimate	0.9032
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	47.5 Å
skewness	0.083
kurtosis	-0.536
angular_range	— – 0.2350 Å⁻¹
current_alpha	0.0000
highest_alpha	195000000.0000
n_real_points	48
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.944; Stabil: 0.997; Sysdev: 1.000; Positv: 1.000; Valcen: 0.985; Smooth: 0.928

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	(R)-specific carbonyl reductase
formula_weight	36017.2 kDa
ec_number	1.1.1.1
mutation	I51L,Y61F,D147E
src_method	man
entity_count	4

Polymer

type	polypeptide(L)
strand_id	A,B,C,D
atom_count	10346

MSIPSSQYGFVFNKQSGLKLRNDLPVHKPKAGQLLLKVDAVGLCHSDLHVLYEGLDCGDNFVMGHEIAGTVAAVGDDVINYKVGDRVACVGPNGCGGCKYCRGAIDNVCKNAFGDWFGLGYDGGYQQYLLVTRPRNLSRIPDNVSAEVAAASTDAVLTPYHAIKMAQVSPTSNILLIGAGGLGGNAIQVAKAFGAKVTVLDKKKEARDQAKKLGADAVYETLPESISPGSFSACFDFVSVQATFDVCQKYVEPKGVIMPVGLGAPNLSFNLGDLALREIRILGSFWGTTNDLDDVLKLVSEGKVKPVVRSAKLKELPEYIEKLRNNAYEGRVVFNP

Source

organism	Candida parapsilosis
ncbi_taxonomy_id	5480
host_organism	Escherichia coli

Entity 2 non-polymer

description	NICOTINAMIDE-ADENINE-DINUCLEOTIDE
formula_weight	663.4 kDa
src_method	syn
entity_count	4

Entity 3 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	4

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	46

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6. Citations (1)

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length_a	86.628 Å
length_b	108.928 Å
length_c	148.009 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	16

space_group	P 21 21 21
int_tables_number	19
crystal_system	orthorhombic

resolution	2.500 Å
resolution_low	37.380 Å
r_factor	0.2116
r_work	0.2097
r_free	0.2487

fit	/app/data/saxs_computation/ue/9uee/9uee.fit
pddf	/app/data/pr_computation/ue/9uee/9uee.pr.out
profile	/app/data/saxs_computation/ue/9uee/9uee.dat

Crystal structure of (R)-carbonyl reductase mutant I51L/Y61F/D147E from Candida Parapsilosis in complex with NAD

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