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1ek1

CRYSTAL STRUCTURE OF MURINE SOLUBLE EPOXIDE HYDROLASE COMPLEXED WITH CIU INHIBITOR

Method: X-RAY DIFFRACTION D_max: 100.5 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ek1
deposition_date	2000-03-06
title	CRYSTAL STRUCTURE OF MURINE SOLUBLE EPOXIDE HYDROLASE COMPLEXED WITH CIU INHIBITOR
keywords	HOMODIMER, ALPHA/BETA HYDROLASE FOLD, DISUBSTITUTED UREA INHIBITOR, HYDROLASE; HYDROLASE
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	32.42 Å
rg_electron	31.58 Å
i0	203349000.00
molecular_weight	117280.0 kDa
excluded_volume	147880 Å³
envelope_volume	176510 Å³
shell_volume	45296 Å³
envelope_diameter	102.7 Å
shell_rg	39.76 Å
envelope_rg	31.64 Å
shape_rg	31.57 Å
total_rg	32.26 Å
total_atoms	8234
n_residues	1031
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	100.5 Å
rg_real	32.26 Å
rg_real_error	0.59 Å
i0_real	2.0330e+08
i0_real_error	2.9470e+06
rg_reciprocal	32.33 Å
i0_reciprocal	203400000.0000
total_estimate	0.9067
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	1
r_peak_primary	39.0 Å
skewness	0.152
kurtosis	-0.609
angular_range	— – 0.2450 Å⁻¹
current_alpha	0.0000
highest_alpha	92060000.0000
n_real_points	50
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.951; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.997; Smooth: 0.932

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	EPOXIDE HYDROLASE
formula_weight	62582.0 kDa
ec_number	3.3.2.3
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	8255

MALRVAAFDLDGVLALPSIAGAFRRSEEALALPRDFLLGAYQTEFPEGPTEQLMKGKITFSQWVPLMDESYRKSSKACGANLPENFSISQIFSQAMAARSINRPMLQAAIALKKKGFTTCIVTNNWLDDGDKRDSLAQMMCELSQHFDFLIESCQVGMIKPEPQIYNFLLDTLKAKPNEVVFLDDFGSNLKPARDMGMVTILVHNTASALRELEKVTGTQFPEAPLPVPCNPNDVSHGYVTVKPGIRLHFVEMGSGPALCLCHGFPESWFSWRYQIPALAQAGFRVLAIDMKGYGDSSSPPEIEEYAMELLCKEMVTFLDKLGIPQAVFIGHDWAGVMVWNMALFYPERVRAVASLNTPFMPPDPDVSPMKVIRSIPVFNYQLYFQEPGVAEAELEKNMSRTFKSFFRASDETGFIAVHKATEIGGILVNTPEDPNLSKITTEEEIEFYIQQFKKTGFRGPLNWYRNTERNWKWSCKGLGRKILVPALMVTAEKDIVLRPEMSKNMEKWIPFLKRGHIEDCGHWTQIEKPTEVNQILIKWLQTEVQNPSVTSKI

Source

organism	Mus musculus
common_name	house mouse
ncbi_taxonomy_id	10090
host_organism	Spodoptera frugiperda

Entity 2 non-polymer

description	N-CYCLOHEXYL-N'-(4-IODOPHENYL)UREA
formula_weight	344.2 kDa
src_method	syn
entity_count	2

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	21

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6. Citations (2)

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length_a	151.900 Å
length_b	143.000 Å
length_c	60.000 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 21 2
int_tables_number	18
crystal_system	—

resolution	3.100 Å
resolution_low	20.000 Å
r_factor	—
r_work	0.1940
r_free	0.3050

fit	/app/data/saxs_computation/ek/1ek1/1ek1.fit
pddf	/app/data/pr_computation/ek/1ek1/1ek1.pr.out
profile	/app/data/saxs_computation/ek/1ek1/1ek1.dat

CRYSTAL STRUCTURE OF MURINE SOLUBLE EPOXIDE HYDROLASE COMPLEXED WITH CIU INHIBITOR

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