SAXSdb — 9rgr

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1. Structure Basics

entry_id	9rgr
deposition_date	2025-06-07
last_revision	2026-05-13
title	Crystal Structure of Rattus norvegicus Enoyl-CoA Hydratase in complex with 3S-hydroxybutanoyl-CoA
keywords	crotonase, hydratase, beta-oxidation, LYASE; LYASE
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	33.13 Å
rg_electron	31.85 Å
i0	462607000.00
molecular_weight	170440.0 kDa
excluded_volume	212370 Å³
envelope_volume	256890 Å³
shell_volume	61940 Å³
envelope_diameter	99.7 Å
shell_rg	42.31 Å
envelope_rg	31.83 Å
shape_rg	31.86 Å
total_rg	32.58 Å
total_atoms	11909
n_residues	1532
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	97.0 Å
rg_real	32.69 Å
rg_real_error	0.13 Å
i0_real	4.4540e+08
i0_real_error	5.2290e+06
rg_reciprocal	32.92 Å
i0_reciprocal	462700000.0000
total_estimate	0.7284
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	44.5 Å
skewness	-0.006
kurtosis	-0.569
angular_range	— – 0.2400 Å⁻¹
current_alpha	4.6670
highest_alpha	156800000.0000
n_real_points	49
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.931; Stabil: 0.912; Sysdev: 0.000; Positv: 1.000; Valcen: 0.956; Smooth: 0.999

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Enoyl-CoA hydratase, mitochondrial
formula_weight	31571.4 kDa
ec_number	4.2.1.17,5.3.3.8
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,E
atom_count	11980

MAALRALLPRACNSLLSPVRCPEFRRFASGANFQYIITEKKGKNSSVGLIQLNRPKALNALCNGLIEELNQALETFEEDPAVGAIVLTGGEKAFAAGADIKEMQNRTFQDCYSGKFLSHWDHITRIKKPVIAAVNGYALGGGCELAMMCDIIYAGEKAQFGQPEILLGTIPGAGGTQRLTRAVGKSLAMEMVLTGDRISAQDAKQAGLVSKIFPVETLVEEAIQCAEKIANNSKIIVAMAKESVNAAFEMTLTEGNKLEKKLFYSTFATDDRREGMSAFVEKRKANFKDH

Source

organism	Rattus norvegicus
common_name	Norway rat
ncbi_taxonomy_id	10116
host_organism	Escherichia coli BL21(DE3)

Entity 2 polymer

description	Enoyl-CoA hydratase, mitochondrial
formula_weight	31555.4 kDa
ec_number	4.2.1.17,5.3.3.8
src_method	man
entity_count	4

Polymer

type	polypeptide(L)
strand_id	B,C,D,F

MAALRALLPRACNSLLSPVRCPEFRRFASGANFQYIITEKKGKNSSVGLIQLNRPKALNALCNGLIEELNQALETFEEDPAVGAIVLTGGEKAFAAGADIKEMQNRTFQDCYSGKFLSHWDHITRIKKPVIAAVNGYALGGGCELAMMCDIIYAGEKAQFGQPEILLGTIPGAGGTQRLTRAVGKSLAMEMVLTGDRISAQDAKQAGLVSKIFPVETLVEEAIQCAEKIANNSKIIVAMAKESVNAAFEMTLTEGNKLEKKLFYSTFATDDRREGMSAFVEKRKANFKDH

Source

organism	Rattus norvegicus
common_name	Norway rat
ncbi_taxonomy_id	10116
host_organism	Escherichia coli BL21(DE3)

Entity 3 non-polymer

description	3-HYDROXYBUTANOYL-COENZYME A
formula_weight	853.6 kDa
src_method	syn
entity_count	5

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	71

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6. Citations (1)

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length_a	76.114 Å
length_b	93.694 Å
length_c	247.474 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	2.690 Å
resolution_low	72.750 Å
r_factor	0.2058
r_work	0.2036
r_free	0.2518

fit	/app/data/saxs_computation/rg/9rgr/9rgr.fit
pddf	/app/data/pr_computation/rg/9rgr/9rgr.pr.out
profile	/app/data/saxs_computation/rg/9rgr/9rgr.dat

Crystal Structure of Rattus norvegicus Enoyl-CoA Hydratase in complex with 3S-hydroxybutanoyl-CoA

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

5. Entities & Polymer Info (4)

Entity 1 polymer

Polymer

Source

Entity 2 polymer

Polymer

Source

Entity 3 non-polymer

Entity 4 water

6. Citations (1)

7. Files & Curves (10)

Files (7)

Curves (3)